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Summary Geometry Related PDB entries

5ZB

Summary

Name:	(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
Formula:	C27 H26 N4 O2
Formal charge:	0
Formula weight:	438.521 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[ethanoyl-(4-pyrrol-1-ylphenyl)amino]-~{N}-[(1~{S})-1-phenylethyl]-2-pyridin-3-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N(c1ccc(cc1)n1cccc1)C(c1cccnc1)C(=O)NC(C)c1ccccc1
InChI	InChI	1.03	InChI=1S/C27H26N4O2/c1-20(22-9-4-3-5-10-22)29-27(33)26(23-11-8-16-28-19-23)31(21(2)32)25-14-12-24(13-15-25)30-17-6-7-18-30/h3-20,26H,1-2H3,(H,29,33)/t20-,26+/m0/s1
InChIKey	InChI	1.03	JHNKYRWLHFZNLP-RXFWQSSRSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](N(C(C)=O)c1ccc(cc1)n2cccc2)c3cccnc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)n4cccc4)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)n4cccc4)C(=O)C

222036

數據於2024-07-03公開中

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