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BioLiP

PDB CCD ID: TWL
Number of entries in BioLiP: 1
Chemical formula: C10 H14 N2 O2
InChI: InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m1/s1
InChIKey: OYSSLPZFSXHQEY-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)[CH]1CCc2[nH]ncc2C1
OpenEye OEToolkits 1.7.6CCOC(=O)C1CCc2c(cn[nH]2)C1
OpenEye OEToolkits 1.7.6CCOC(=O)[C@@H]1CCc2c(cn[nH]2)C1
CACTVS 3.385CCOC(=O)[C@@H]1CCc2[nH]ncc2C1
Name:ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE
ZINC: ZINC000075945080
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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