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Summary Geometry Related PDB entries

Y0I

Summary

Name:	(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C30 H28 N4 O2
Formal charge:	0
Formula weight:	476.569 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits	2.0.7	3-azanylidene-~{N}-[(1~{R})-2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]-1-pyridin-3-yl-ethyl]-~{N}-(4-phenylphenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1
InChIKey	InChI	1.06	WSBQTFUCGVUNEH-PZGXJGMVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N

222926

数据于2024-07-24公开中

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