SEQ2FUN

BioLiP

PDB CCD ID: OQJ
Number of entries in BioLiP: 1
Chemical formula: C22 H17 Cl N4 O3 S
InChI: InChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)
InChIKey: GFYCKNKAOMHFQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Nc2ccc3c(c2)sc(n3)NC(=O)c4ccccc4)Cl
ACDLabs 12.01c1cc(c(cc1Cl)NC(Nc4ccc2c(sc(n2)NC(=O)c3ccccc3)c4)=O)OC
Name:N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
ChEMBL: CHEMBL4755144
ZINC: ZINC000033008219
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).