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BioLiP

PDB CCD ID: XMS
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl N3 O2
InChI: InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKey: LCHKWRPFWJXZAW-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
Name:(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
ChEMBL: CHEMBL4436743
ZINC: ZINC000584905741
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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