BioLiP

PDB

BioLiP

PDB CCD ID:

K9P

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)C
CACTVS 3.385	CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
OpenEye OEToolkits 1.7.6	CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C
CACTVS 3.385	CCCCCC(=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, 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).