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BioLiP

PDB CCD ID: NXI
Number of entries in BioLiP: 1
Chemical formula: C11 H13 N3 O
InChI: InChI=1S/C11H13N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)
InChIKey: QYEZEWINHDDRMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)NCc1ccc2[nH]ncc2c1
OpenEye OEToolkits 3.1.0.0CCC(=O)NCc1ccc2c(c1)cn[nH]2
Name:~{N}-(1~{H}-indazol-5-ylmethyl)propanamide;
N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)
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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