BioLiP

PDB

BioLiP

PDB CCD ID:

OTI

Number of entries in BioLiP:

Chemical formula:

C29 H35 F N6 O5 S

InChI:

InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1

InChIKey:

YLJBFYZGSKMBEZ-XNUZUHMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3)CN4CCN5[C@@H](C4)CN(C5=O)CC(C)(C)C(=O)O
CACTVS 3.385	CCOC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[C@H]1c4cccc(F)c4C)c5sccn5
CACTVS 3.385	CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5
OpenEye OEToolkits 2.0.7	CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3)CN4CCN5C(C4)CN(C5=O)CC(C)(C)C(=O)O

Name:

3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid;
Linvencorvir

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).