BioLiP

PDB

BioLiP

PDB CCD ID:

LQ6

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl2 N5 O4 S

InChI:

InChI=1S/C21H19Cl2N5O4S/c22-14-4-3-12(8-15(14)23)28-6-5-27(20(31)16-9-18(29)26-21(32)25-16)11-17(28)19(30)24-10-13-2-1-7-33-13/h1-4,7-9,17H,5-6,10-11H2,(H,24,30)(H2,25,26,29,32)/t17-/m0/s1

InChIKey:

PBLOKSLGZKWIQI-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4
OpenEye OEToolkits 2.0.7	c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4
CACTVS 3.385	Clc1ccc(cc1Cl)N2CCN(C[CH]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4
CACTVS 3.385	Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4

Name:

(2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

ChEMBL:

CHEMBL5204987

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).