BioLiP

PDB

BioLiP

PDB CCD ID:

OFR

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O4

InChI:

InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1

InChIKey:

WWSMMSQOAGMCFL-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=O)NC(=O)N2CC
OpenEye OEToolkits 2.0.7	CCN1C2=C([C@@H](C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O
CACTVS 3.385	CCN1C(=O)NC(=O)C2=C1NC(=C([CH]2c3ccc(C)cc3)C(=O)OCC=C)C
OpenEye OEToolkits 2.0.7	CCN1C2=C(C(C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O
CACTVS 3.385	CCN1C(=O)NC(=O)C2=C1NC(=C([C@H]2c3ccc(C)cc3)C(=O)OCC=C)C

Name:

prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

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).