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BioLiP Library

PDB CCD ID: XNL
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N2 O
InChI: InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1
InChIKey: MMCCSFCZNUXGJD-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4
CACTVS 3.385O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c3ccncc3n2CC(C4CCCCC4)O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c3ccncc3n2C[C@@H](C4CCCCC4)O
Name:(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
ZINC: ZINC000096319855
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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