BioLiP

PDB

BioLiP

PDB CCD ID:

SQB

Number of entries in BioLiP:

Chemical formula:

C26 H27 Cl N6 O4

InChI:

InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22-

InChIKey:

SPYPSRDGJWPJCB-VVOJOOEHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC
OpenEye OEToolkits 2.0.7	Cc1ccc(c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC)OC
CACTVS 3.385	CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC

Name:

8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

ChEMBL:

CHEMBL5169576

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).