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BioLiP

PDB CCD ID: LE5
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Cl N5 O
InChI: InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
InChIKey: WFVVVUVTAKJMMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(cc4)Cl
ACDLabs 12.01Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
CACTVS 3.385Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1
Name:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
ZINC: ZINC000101496155
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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