BioLiP

PDB

BioLiP

PDB CCD ID:

PD1

Number of entries in BioLiP:

Chemical formula:

C28 H41 N7 O3

InChI:

InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)

InChIKey:

DXCUKNQANPLTEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC
ACDLabs 10.04	O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC
CACTVS 3.341	CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3

Name:

1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA;
PD 173074

ChEMBL:

CHEMBL189584

ZINC:

ZINC000003870533

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).