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BioLiP

PDB CCD ID: P8V
Number of entries in BioLiP: 4
Chemical formula: C31 H25 F N4 O4 S3
InChI: InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)
InChIKey: LZIKVHXLVMNROK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc(c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N
CACTVS 3.385Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O
Name:2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
ChEMBL: CHEMBL4753379
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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