BioLiP

PDB

BioLiP

PDB CCD ID:

XLC

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl3 N4 O2 S

InChI:

InChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)13-15-14-34-22(21(15)27)24(33)29-20-7-4-17(26)12-19(20)23(32)28-18-5-2-16(25)3-6-18/h2-7,12,14H,8-11,13H2,1H3,(H,28,32)(H,29,33)

InChIKey:

FIZKTFMGWNHPMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl
CACTVS 3.341	CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
ACDLabs 10.04	Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3scc(c3Cl)CN4CCN(C)CC4

Name:

3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE

ChEMBL:

CHEMBL227121

ZINC:

ZINC000021289563

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).