BioLiP

PDB

BioLiP

PDB CCD ID:

OT5

Number of entries in BioLiP:

Chemical formula:

C25 H28 Cl2 N4 O2

InChI:

InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17-

InChIKey:

DKZYXHCYPUVGAF-JCNLHEQBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c4cc(c(c(c4)Cl)O)Cl
CACTVS 3.385	CN(C)C[CH]1CC[CH](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
CACTVS 3.385	CN(C)C[C@@H]1CC[C@H](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
ACDLabs 12.01	Clc4cc(c1nc2c(c(cnc2cc1)C(=O)C)NC3CCC(CN(C)C)CC3)cc(Cl)c4O

Name:

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone;
OTSSP167

ChEMBL:

CHEMBL3688339

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).