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Summary Geometry Related PDB entries

A1L1B

Summary

Name:	(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
Formula:	C30 H29 F N4 O3
Formal charge:	0
Formula weight:	512.575 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H29FN4O3/c1-20(22-11-13-25(31)14-12-22)34-29(38)30(3,24-10-7-17-32-18-24)35(28(37)21(2)36)26-15-16-27(33-19-26)23-8-5-4-6-9-23/h4-21,36H,1-3H3,(H,34,38)/t20-,21+,30+/m0/s1
InChIKey	InChI	1.06	GMJWOUHXKFRKLP-KSWJDTNCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C@@](C)(C(=O)N[C@@H](C)c3ccc(F)cc3)c4cccnc4
SMILES	CACTVS	3.385	C[CH](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C](C)(C(=O)N[CH](C)c3ccc(F)cc3)c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccc(cc1)F)NC(=O)[C@@](C)(c2cccnc2)N(c3ccc(nc3)c4ccccc4)C(=O)[C@@H](C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)NC(=O)C(C)(c2cccnc2)N(c3ccc(nc3)c4ccccc4)C(=O)C(C)O

237992

건을2025-06-25부터공개중

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