BioLiP

PDB

BioLiP

PDB CCD ID:

GHL

Number of entries in BioLiP:

Chemical formula:

C22 H33 N5 O2 S

InChI:

InChI=1S/C22H33N5O2S/c1-7-15-18(14(3)28)13(2)25-19(15)16-11-30-21(26-16)27-9-8-23-10-17(27)20(29)24-12-22(4,5)6/h11,17,23,25H,7-10,12H2,1-6H3,(H,24,29)/t17-/m1/s1

InChIKey:

BIQUDHDFGPBAHX-QGZVFWFLSA-N

SMILES:

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

Name:

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