BioLiP

PDB

BioLiP

PDB CCD ID:

BTV

Number of entries in BioLiP:

Chemical formula:

C20 H25 N5 O3 S

InChI:

InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1

InChIKey:

WFMFNVSBAHDHPE-BZSNNMDCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc(C(=O)O)c4
OpenEye OEToolkits 2.0.6	c1cc(ccc1Cn2cc(nn2)CCCCC[C@H]3C4C(CS3)NC(=O)N4)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1

Name:

4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid

ChEMBL:

CHEMBL3972792

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).