BioLiP

PDB

BioLiP

PDB CCD ID:

DV2

Number of entries in BioLiP:

Chemical formula:

C21 H26 N4 O3 S2

InChI:

InChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(29)18-8-17(27)10-25(18)21(28)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,29)(H,24,26)/t13-,17+,18-/m0/s1

InChIKey:

XGBXEQHIGHVMKO-VHSSKADRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6	Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=O)[C@H](C)NC(=O)C)O
OpenEye OEToolkits 2.0.6	Cc1c(scn1)c2ccc(cc2)CNC(=S)C3CC(CN3C(=O)C(C)NC(=O)C)O
CACTVS 3.385	C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)c3scnc3C

Name:

~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide

ChEMBL:

CHEMBL4225198

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).