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BioLiP

PDB CCD ID: K9P
Number of entries in BioLiP: 7
Chemical formula: C19 H23 N O2
InChI: InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1
InChIKey: RUAITRBXVQXTLB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)C
CACTVS 3.385CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
OpenEye OEToolkits 1.7.6CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C
CACTVS 3.385CCCCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23
Name:1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
ZINC: ZINC000263620996
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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