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BioLiP

PDB CCD ID: 1HV
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O2
InChI: InChI=1S/C25H25N5O2/c1-27-24(31)18-11-13-20(14-12-18)30-22-6-3-2-5-21(22)23(29-30)17-7-9-19(10-8-17)25(32)28-16-4-15-26/h2-3,5-14H,4,15-16,26H2,1H3,(H,27,31)(H,28,32)
InChIKey: CGHZINICBUGRGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(=O)NC)cc3)cc4
OpenEye OEToolkits 1.7.6CNC(=O)c1ccc(cc1)n2c3ccccc3c(n2)c4ccc(cc4)C(=O)NCCCN
CACTVS 3.370CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24
Name:4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide
ZINC: ZINC000098207973
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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