BioLiP

PDB

BioLiP

PDB CCD ID:

MK9

Number of entries in BioLiP:

Chemical formula:

C32 H39 Cl2 N7 O4

InChI:

InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38)

InChIKey:

DNVFTXQYIYFQBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6	CCN(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C
ACDLabs 12.01	Clc1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCCCCN(CC)CC)n3)Cc4cc(ccc4)NC(\C=C)=O)=O

Name:

N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide

ChEMBL:

CHEMBL2216830

ZINC:

ZINC000095564544

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).