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BioLiP

PDB CCD ID: 2O5
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl N4 O2
InChI: InChI=1S/C20H17ClN4O2/c21-15-3-1-2-14(11-15)19-23-18(13-6-7-13)24-20(25-19)22-16-8-4-12(5-9-16)10-17(26)27/h1-5,8-9,11,13H,6-7,10H2,(H,26,27)(H,22,23,24,25)
InChIKey: CJQFUKZLNADPJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4cccc(Cl)c4
CACTVS 3.385OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(Cl)c3)C4CC4)cc1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2nc(nc(n2)Nc3ccc(cc3)CC(=O)O)C4CC4
Name:(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
ChEMBL: CHEMBL3315251
ZINC: ZINC000143245588
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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