BioLiP

PDB

BioLiP

PDB CCD ID:

XCE

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl2 N6 O2

InChI:

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:

POPZNPXIRUPCOF-YOEHRIQHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cn2cccnc2n1)NC(=O)C(CCc3ccccc3)NC(=O)c4cc(c([nH]4)Cl)Cl
CACTVS 3.385	C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3
ACDLabs 12.01	Clc1cc([NH]c1Cl)C(=O)NC(CCc1ccccc1)C(=O)NC(C)c1cn2cccnc2n1
OpenEye OEToolkits 2.0.7	C[C@@H](c1cn2cccnc2n1)NC(=O)[C@H](CCc3ccccc3)NC(=O)c4cc(c([nH]4)Cl)Cl
CACTVS 3.385	C[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).