BioLiP

PDB

BioLiP

PDB CCD ID:

BVY

Number of entries in BioLiP:

Chemical formula:

C19 H24 F N5 O S

InChI:

InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1

InChIKey:

RJRZSEAZACQQJO-BZSNNMDCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)F)Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4
CACTVS 3.385	Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)F)Cn2cc(nn2)CCCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4
CACTVS 3.385	Fc1cccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)c1
ACDLabs 12.01	C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O

Name:

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

ChEMBL:

CHEMBL3968104

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).