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BioLiP

PDB CCD ID: 8WG
Number of entries in BioLiP: 2
Chemical formula: C20 H22 Cl N7 O
InChI: InChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl
ACDLabs 12.01c1(Cl)ccc(cc1)Cn5cc(CN4CC(NC(c2nnn(c2)C3CC3)=O)C4)cn5
Name:N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
ChEMBL: CHEMBL5187983
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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