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BioLiP

PDB CCD ID: MVX
Number of entries in BioLiP: 1
Chemical formula: C14 H13 Cl N4 O2
InChI: InChI=1S/C14H13ClN4O2/c15-8-1-4-12-10(5-8)11(6-21-12)13(20)17-14-18-16-7-19(14)9-2-3-9/h1,4-5,7,9,11H,2-3,6H2,(H,17,18,20)/t11-/m1/s1
InChIKey: UWYNTVRTJWFJEK-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2OC[CH](C(=O)Nc3nncn3C4CC4)c2c1
CACTVS 3.385Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3nncn3C4CC4
ACDLabs 12.01Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1C1CC1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)C(CO2)C(=O)Nc3nncn3C4CC4
Name:(3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-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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