BioLiP

PDB

BioLiP

PDB CCD ID:

PP0

Number of entries in BioLiP:

Chemical formula:

C23 H31 N3 O3

InChI:

InChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3

InChIKey:

BEPDKTMMVYTHND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3
ACDLabs 11.02	O=C(OCC)c1c(c(c(n1CC)C)C(=O)N3CCN(Cc2ccccc2)CC3)C
OpenEye OEToolkits 1.7.0	CCn1c(c(c(c1C(=O)OCC)C)C(=O)N2CCN(CC2)Cc3ccccc3)C

Name:

ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ZINC:

ZINC000020861097

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).