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XCE

Summary

Name:	~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide
Formula:	C23 H22 Cl2 N6 O2
Formal charge:	0
Formula weight:	485.366 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,5-dichloro-N-[(2S)-1-({(1S)-1-[(4S)-imidazo[1,2-a]pyrimidin-2-yl]ethyl}amino)-1-oxo-4-phenylbutan-2-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	2.0.7	4,5-bis(chloranyl)-~{N}-[(2~{S})-1-[[(1~{S})-1-imidazo[1,2-a]pyrimidin-2-ylethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-1~{H}-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc([NH]c1Cl)C(=O)NC(CCc1ccccc1)C(=O)NC(C)c1cn2cccnc2n1
InChI	InChI	1.06	InChI=1S/C23H22Cl2N6O2/c1-14(19-13-31-11-5-10-26-23(31)30-19)27-21(32)17(9-8-15-6-3-2-4-7-15)29-22(33)18-12-16(24)20(25)28-18/h2-7,10-14,17,28H,8-9H2,1H3,(H,27,32)(H,29,33)/t14-,17-/m0/s1
InChIKey	InChI	1.06	POPZNPXIRUPCOF-YOEHRIQHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3
SMILES	CACTVS	3.385	C[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cn2cccnc2n1)NC(=O)[C@H](CCc3ccccc3)NC(=O)c4cc(c([nH]4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cn2cccnc2n1)NC(=O)C(CCc3ccccc3)NC(=O)c4cc(c([nH]4)Cl)Cl

250359

PDB entries from 2026-03-11

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