BioLiP

PDB

BioLiP

PDB CCD ID:

CQY

Number of entries in BioLiP:

Chemical formula:

C21 H26 N4 O4 S

InChI:

InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3

InChIKey:

LAYJOGOQGVGOCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O
ACDLabs 12.01	CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O
OpenEye OEToolkits 2.0.6	CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]

Name:

(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone

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).