BioLiP

PDB

BioLiP

PDB CCD ID:

GJ4

Number of entries in BioLiP:

Chemical formula:

C21 H31 N5 O3 S

InChI:

InChI=1S/C21H31N5O3S/c1-4-15-18(14(3)28)13(2)24-19(15)16-12-30-21(25-16)26-9-8-22-11-17(26)20(29)23-7-5-6-10-27/h12,17,22,24,27H,4-11H2,1-3H3,(H,23,29)/t17-/m1/s1

InChIKey:

BZHIMJWVFLBIRF-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO)C)C(=O)C
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCCCO)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCCCO

Name:

(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-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).