BioLiP

PDB

BioLiP

PDB CCD ID:

891

Number of entries in BioLiP:

Chemical formula:

C18 H18 F2 N4 O4 S

InChI:

InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m0/s1

InChIKey:

DVEYHFXOGUYFBU-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
ACDLabs 10.04	O=S(=O)(C)CC(Nc1ncc3c(n1)N(C(=O)C(Oc2ccc(F)cc2F)=C3)C)C
CACTVS 3.341	C[C@@H](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
CACTVS 3.341	C[CH](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
OpenEye OEToolkits 1.5.0	C[C@@H](CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C

Name:

6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

ChEMBL:

CHEMBL1230610

ZINC:

ZINC000058650798

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).