445027
  -OEChem-12110711282D

 33 33  0     1  0  0  0  0  0999 V2000
    2.0000    1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -3.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2601    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5201    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    1.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -0.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    2.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654    0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    3.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577   -1.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -3.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6 16  1  0  0  0  0
  7 11  1  1  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
445027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCALAAgAIAACQGAAAAAAAAAAAAIEIAACAQBIAgAAUQAAMFgIAAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4R,5S)-5-methyl-2-oxo-4-imidazolidinyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1/f/h11-13H

> <PUBCHEM_CACTVS_XLOGP>
0.8

> <PUBCHEM_EXACT_MASS>
214.131742

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
214.26152

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(NC(=O)N1)CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.131742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
837036

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
DTB

> <PUBCHEM_EXT_DATASOURCE_REGID>
12022.6

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1DAM
Dethiobiotin Synthetase Complexed With Dethiobiotin, Adp, Inorganic Phosphate And Magnesium
Ligase
Dethiobiotin Synthetase Complexed With Dethiobiotin, Adp, Inorganic Phosphate And Magnesium Ligase, Biotin Biosynthesis, Magnesium, Atp-Binding, Phosphoryl Transfer Mol_id: 1; Molecule: Protein (Dethiobiotin Synthetase); Chain: A; Synonym: Dtbs; Ec: 6.3.3.3; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
DTB

> <PUBCHEM_XREF_EXT_ID>
12022.6

> <PUBCHEM_NCBI_MMDB_ID>
12022

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=12022

> <PUBCHEM_CID_ASSOCIATIONS>
445027  1

> <PUBCHEM_BONDANNOTATIONS>
6  8  5
7  11  5

$$$$