Chemical Components in the PDB

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PNC : Summary

Code

PNC

One-letter code

X

Molecule name

PARA-NITROBENZYL GLUTARYL GLYCINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl}glycine
OpenEye OEToolkits 1.5.0 2-[[5-[(4-nitrophenyl)methylamino]-5-oxo-pentanoyl]amino]ethanoic acid

Formula

C14 H17 N3 O6

Formal charge

0

Molecular weight

323.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O
SMILES CACTVS 3.341 OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

IUPAC InChI key

UCFVFUIGNWHAJJ-UHFFFAOYSA-N
PNC

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned