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BioLiP

PDB CCD ID: JWR
Number of entries in BioLiP: 4
Chemical formula: C18 H11 Cl2 N5 O
InChI: InChI=1S/C18H11Cl2N5O/c19-15-13(6-8-21-16(15)20)18(26)22-12-7-9-25-14(10-12)23-17(24-25)11-4-2-1-3-5-11/h1-10H,(H,22,26)
InChIKey: ZOMFEZZBRUREBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1nccc(c1Cl)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4Cl)Cl
CACTVS 3.385Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl
Name:2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
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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