BioLiP

PDB

BioLiP

PDB CCD ID:

8LV

Number of entries in BioLiP:

Chemical formula:

C23 H24 N4 O4 S

InChI:

InChI=1S/C23H24N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-11,13,21,26H,1-3,5-6,12,24H2,(H,29,30)/t21-/m1/s1

InChIKey:

HSMUYTKNVZBPLA-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=C(Cc2oc(cc2)c3cccc(c3)C(O)=O)C(=O)N=C4S[C@@H](NN14)C5CCCCC5
ACDLabs 12.01	c1(C(O)=O)cccc(c1)c5oc(CC=3C(N=C4SC(C2CCCCC2)NN4C=3N)=O)cc5
CACTVS 3.385	NC1=C(Cc2oc(cc2)c3cccc(c3)C(O)=O)C(=O)N=C4S[CH](NN14)C5CCCCC5
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)C(=O)O)c2ccc(o2)CC3=C(N4C(=NC3=O)SC(N4)C5CCCCC5)N
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)C(=O)O)c2ccc(o2)CC3=C(N4C(=NC3=O)S[C@@H](N4)C5CCCCC5)N

Name:

3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid

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).