1015
  -OEChem-12040710412D

 16 15  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAAAADhgAYAAABAARAAQAAAAIAAAAAAAAAAAIAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H

> <PUBCHEM_CACTVS_XLOGP>
-2.5

> <PUBCHEM_EXACT_MASS>
141.019094

> <PUBCHEM_MOLECULAR_FORMULA>
C2H8NO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
141.062981

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(COP(=O)(O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(COP(=O)(O)O)N

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.019094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
11538940

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
EAP

> <PUBCHEM_EXT_DATASOURCE_REGID>
40021.30

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2GRX
Crystal Structure Of Tonb In Complex With Fhua, E. Coli Outer Membrane Receptor For Ferrichrome
Metal Transport
Crystal Structure Of Tonb In Complex With Fhua, E. Coli Outer Membrane Receptor For Ferrichrome Beta Barrel, Outer Membrane, Heterocomplex, Inter-Protein Beta Sheet, Protein-Protein Mol_id: 1; Molecule: Ferrichrome-Iron Receptor; Chain: A, B; Synonym: Ferric Hydroxamate Uptake, Ferric Hydroxamate Receptor; Engineered: Yes; Mol_id: 2; Molecule: Protein Tonb; Chain: C, D; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
EAP

> <PUBCHEM_XREF_EXT_ID>
40021.30

> <PUBCHEM_NCBI_MMDB_ID>
40021

> <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=40021

> <PUBCHEM_CID_ASSOCIATIONS>
1015  1

$$$$