BioLiP

PDB

BioLiP

PDB CCD ID:

XK5

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl N2 O3

InChI:

InChI=1S/C18H21ClN2O3/c19-12-4-5-15-14(11-12)13-6-7-20-18(22)17(13)21(15)8-10-24-16-3-1-2-9-23-16/h4-5,11,16H,1-3,6-10H2,(H,20,22)/t16-/m1/s1

InChIKey:

CUEUNNHJIGWCQO-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)c3c(n2CCO[C@@H]4CCCCO4)C(=O)NCC3
CACTVS 3.385	Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O)NCCc4c2c1
ACDLabs 12.01	Clc1cc2c(cc1)n(CCOC1CCCCO1)c1c2CCNC1=O
CACTVS 3.385	Clc1ccc2n(CCO[CH]3CCCCO3)c4C(=O)NCCc4c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)c3c(n2CCOC4CCCCO4)C(=O)NCC3

Name:

6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one

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).