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BioLiP Library

PDB CCD ID: 5PK
Number of entries in BioLiP: 10
Chemical formula: C18 H22 N2 O
InChI: InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1
InChIKey: YTRRAUACYORZLX-FUHWJXTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3cncn3C2CC(C4CCCCC4)O
CACTVS 3.385O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
Name:(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
ChEMBL: CHEMBL3752711
ZINC: ZINC000095616584
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)(download the PDF file).
  • 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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