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- ChemComp-GAS: N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GAS
NameName: N-(P-cyanophenyl)-N'-diphenylmethyl-guanidine-acetic acid

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Chemical information

Composition
Formula: C23H20N4O2 / Number of atoms: 49 / Formula weight: 384.431 / Formal charge: 0
Others

1etz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAS / Model coordinates PDB-ID: 1ETZ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / DrugBank / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03KGHMYJFHUHFOGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(E)-N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}glycine
OpenEye OEToolkits 1.5.02-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid

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PDB entries

Showing all 2 items

PDB-1etz:
THE THREE-DIMENSIONAL STRUCTURE OF AN ANTI-SWEETENER FAB, NC10.14, SHOWS THE EXTENT OF STRUCTURAL DIVERSITY IN ANTIGEN RECOGNITION BY IMMUNOGLOBULINS

PDB-2cgr:
LOCAL AND TRANSMITTED CONFORMATIONAL CHANGES ON COMPLEXATION OF AN ANTI-SWEETENER FAB

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