BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKZ

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O S2

InChI:

InChI=1S/C14H15NOS2/c1-10(8-9-16)11-4-5-12(17-11)13-6-7-14(18-13)15(2)3/h4-9H,1-3H3/b10-8+

InChIKey:

NQSQDLBCNOTRND-CSKARUKUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=CC=O)c1ccc(s1)c2ccc(s2)N(C)C
CACTVS 3.385	CN(C)c1sc(cc1)c2sc(cc2)\C(C)=C\C=O
ACDLabs 14.52	CN(C)c1ccc(s1)c1sc(cc1)C(\C)=C\C=O
CACTVS 3.385	CN(C)c1sc(cc1)c2sc(cc2)C(C)=CC=O
OpenEye OEToolkits 3.1.0.0	C/C(=C\C=O)/c1ccc(s1)c2ccc(s2)N(C)C

Name:

(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal

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).