BioLiP

PDB

BioLiP

PDB CCD ID:

7LV

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl2 N5 O2

InChI:

InChI=1S/C26H29Cl2N5O2/c1-31(2)13-15-4-6-18(7-5-15)33-24-17(14-32(3)26(33)35)12-29-22-9-8-21(30-23(22)24)16-10-19(27)25(34)20(28)11-16/h8-12,15,18,34H,4-7,13-14H2,1-3H3/t15-,18-

InChIKey:

HHDFQGMZNYJMHI-RZDIXWSQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5
OpenEye OEToolkits 2.0.6	CN1Cc2cnc3ccc(nc3c2N(C1=O)C4CCC(CC4)CN(C)C)c5cc(c(c(c5)Cl)O)Cl
CACTVS 3.385	CN(C)C[CH]1CC[CH](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5
ACDLabs 12.01	CN(CC1CCC(CC1)N5c4c3nc(c2cc(c(O)c(Cl)c2)Cl)ccc3ncc4CN(C5=O)C)C

Name:

9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-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).