BioLiP

PDB

BioLiP

PDB CCD ID:

MVQ

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O3 S

InChI:

InChI=1S/C23H27N5O3S/c1-27-19(16-9-12-31-13-10-16)26-21-18(22(27)30)25-23(32-21)28-11-5-8-17(28)20(29)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,24,29)/t17-/m1/s1

InChIKey:

FYUIPOUZYCBCCU-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4)N=C1C5CCOCC5
CACTVS 3.385	CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[CH]4C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7	CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C1C5CCOCC5
CACTVS 3.385	CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[C@@H]4C(=O)NCc5ccccc5

Name:

(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide

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).