BioLiP

PDB

BioLiP

PDB CCD ID:

59U

Number of entries in BioLiP:

Chemical formula:

C28 H32 Cl N7 O

InChI:

InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)

InChIKey:

RYCBSFIKWACFBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN1c2c(cnc(n2)NCCC3CCN(CC3)C)C=C(C1=O)c4ccc(cc4Cl)c5cncc(n5)C
CACTVS 3.385	CCN1C(=O)C(=Cc2cnc(NCCC3CCN(C)CC3)nc12)c4ccc(cc4Cl)c5cncc(C)n5
ACDLabs 12.01	c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O

Name:

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

ChEMBL:

CHEMBL3770186

ZINC:

ZINC000205502630

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).