BioLiP

PDB

BioLiP

PDB CCD ID:

YNZ

Number of entries in BioLiP:

Chemical formula:

C17 H23 N5 O2 S2

InChI:

InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1

InChIKey:

HBPXWEPKNBHKAX-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3csc(n3)C(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C(=O)N)c3csc(n3)C(C)(C)C
CACTVS 3.385	Cc1nc(NC(=O)N2CCC[CH]2C(N)=O)sc1c3csc(n3)C(C)(C)C
CACTVS 3.385	Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3csc(n3)C(C)(C)C
ACDLabs 12.01	CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCCC2C(N)=O)nc1C

Name:

(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide

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).