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Summary Geometry Related PDB entries

X7V

Summary

Name:	N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
Formula:	C32 H27 N3 O3
Formal charge:	0
Formula weight:	501.575 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]furan-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]-1-pyridin-3-yl-ethyl]-~{N}-(4-phenylphenyl)furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(C(N(C(=O)c1ccco1)c3ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cnccc5
InChI	InChI	1.03	InChI=1S/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/t23-,30+/m0/s1
InChIKey	InChI	1.03	RYGJIKURQDMMQZ-YUDQIZAISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)c5ccco5
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)c5ccco5

222926

数据于2024-07-24公开中

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