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BioLiP

PDB CCD ID: 53X
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N3 O2
InChI: InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20)
InChIKey: WCVZTBNDQWTCGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC
OpenEye OEToolkits 1.9.2CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O
CACTVS 3.385CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13
Name:3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
ChEMBL: CHEMBL4203483
ZINC: ZINC000584905169
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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