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Summary Geometry Related PDB entries

Y0E

Summary

Name:	N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:	C30 H27 N3 O2
Formal charge:	0
Formula weight:	461.554 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
InChIKey	InChI	1.06	HCNIOVAEECJZKZ-PZGXJGMVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](N(C(=O)C=C)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)C=C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C

218853

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