BioLiP

PDB

BioLiP

PDB CCD ID:

ZM0

Number of entries in BioLiP:

Chemical formula:

C19 H27 N3 O2 S2

InChI:

InChI=1S/C19H27N3O2S2/c1-13(19(2,3)4)12-20-18(24)22-8-6-21(7-9-22)17(23)16-11-15-14(26-16)5-10-25-15/h5,10-11,13H,6-9,12H2,1-4H3,(H,20,24)/t13-/m1/s1

InChIKey:

NWCRAPGRDQGTKB-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2cc3c(s2)ccs3)C(C)(C)C
CACTVS 3.385	C[CH](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C
CACTVS 3.385	C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC(CNC(=O)N1CCN(CC1)C(=O)c2cc3c(s2)ccs3)C(C)(C)C
ACDLabs 12.01	CC(C)(C)C(C)CNC(=O)N1CCN(CC1)C(=O)c1cc2sccc2s1

Name:

4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide

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).