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BioLiP

PDB CCD ID: A9Y
Number of entries in BioLiP: 1
Chemical formula: C19 H14 N4 O3
InChI: InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m1/s1
InChIKey: JRMYHMGBFVARON-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5ccccc5C(=O)O4
ACDLabs 12.01c1c2c(ccc1)C(OC2=O)c3c(C)nn(c3O)c5nc4ccccc4n5
CACTVS 3.385Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4
CACTVS 3.385Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4
Name:(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
ZINC: ZINC000100287280
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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