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BioLiP

PDB CCD ID: 19T
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N3 O2 S
InChI: InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
ACDLabs 12.01Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3
OpenEye OEToolkits 1.7.6CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C
Name:(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
ChEMBL: CHEMBL1782306
ZINC: ZINC000034805518
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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