BioLiP

PDB

BioLiP

PDB CCD ID:

IFW

Number of entries in BioLiP:

Chemical formula:

C20 H28 N6 O5

InChI:

InChI=1S/C20H28N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,11,13,16,30H,8-10,12H2,1-3H3,(H,21,28)(H,22,27)(H,24,29)/t16-/m1/s1

InChIKey:

OJABORXYWINGBT-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O)C)C(=O)NO
CACTVS 3.385	CC(C)C[CH](C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)nn1
CACTVS 3.385	CC(C)C[C@@H](C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)nn1
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O)C)C(=O)NO

Name:

(2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide

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).