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BioLiP

PDB CCD ID: MU3
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N4 O2
InChI: InChI=1S/C15H16N4O2/c20-14(17-15-18-16-9-19(15)10-5-6-10)12-7-8-21-13-4-2-1-3-11(12)13/h1-4,9-10,12H,5-8H2,(H,17,18,20)/t12-/m1/s1
InChIKey: BMUGFKLSYMKHTP-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4
ACDLabs 12.01O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21
CACTVS 3.385O=C(Nc1nncn1C2CC2)[CH]3CCOc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(CCO2)C(=O)Nc3nncn3C4CC4
Name:(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-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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