Chemical Components in the PDB

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GAS : Summary

Code

GAS

One-letter code

X

Molecule name

N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (E)-N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}glycine
OpenEye OEToolkits 1.5.0 2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid

Formula

C23 H20 N4 O2

Formal charge

0

Molecular weight

384.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1ccccc1)c2ccccc2)cc3
SMILES CACTVS 3.341 OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N
Canonical SMILES CACTVS 3.341 OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N

IUPAC InChI

InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)

IUPAC InChI key

KGHMYJFHUHFOGL-UHFFFAOYSA-N
GAS

wwPDB Information

Atom count

49 (29 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