BioLiP

PDB

BioLiP

PDB CCD ID:

A1H99

Number of entries in BioLiP:

Chemical formula:

C18 H25 N5 O3

InChI:

InChI=1S/C18H25N5O3/c1-10-16(12(3)25)11(2)19-17(10)18(26)20-14-6-4-5-7-15(14)23-8-13(9-24)21-22-23/h8,14-15,19,24H,4-7,9H2,1-3H3,(H,20,26)/t14-,15+/m0/s1

InChIKey:

TYCFYSXFDXDPGP-LSDHHAIUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCCC[C@H]2n3cc(CO)nn3)c1C
CACTVS 3.385	CC(=O)c1c(C)[nH]c(C(=O)N[CH]2CCCC[CH]2n3cc(CO)nn3)c1C
OpenEye OEToolkits 2.0.7	Cc1c(c([nH]c1C(=O)NC2CCCCC2n3cc(nn3)CO)C)C(=O)C
OpenEye OEToolkits 2.0.7	Cc1c(c([nH]c1C(=O)N[C@H]2CCCC[C@H]2n3cc(nn3)CO)C)C(=O)C

Name:

4-ethanoyl-~{N}-[(1~{S},2~{R})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{H}-pyrrole-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).