SEQ2FUN

BioLiP

PDB CCD ID: EFT
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O
InChI: InChI=1S/C16H19N3O/c17-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(20)9-15(14)18-19-16/h6-7,9,11-12,20H,1-5,8H2,(H,18,19)/t12-/m0/s1
InChIKey: AOMNIOAFHKBEKZ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1ccc2c([nH]nc2[CH](CC3CCCCC3)C#N)c1
ACDLabs 12.01N#CC(c2nnc1cc(O)ccc12)CC3CCCCC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)[nH]nc2C(CC3CCCCC3)C#N
CACTVS 3.370Oc1ccc2c([nH]nc2[C@@H](CC3CCCCC3)C#N)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)[nH]nc2[C@@H](CC3CCCCC3)C#N
Name:(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
ZINC: ZINC000084722812
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).