Chemical Components in the PDB

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PNF : Summary

Code

PNF

One-letter code

X

Molecule name

6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-({4-[(R)-hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid
OpenEye OEToolkits 1.5.0 6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid

Formula

C16 H23 N2 O8 P

Formal charge

0

Molecular weight

402.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NCCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCNC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCC(=O)NCCCCCC(=O)O)O

IUPAC InChI

InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)

IUPAC InChI key

WYHHVZLGTMCKOR-UHFFFAOYSA-N
PNF

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned