BioLiP

PDB

BioLiP

PDB CCD ID:

H7J

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O2

InChI:

InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1

InChIKey:

OEHUTYXPQSSKAK-RVLLMHTFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2
CACTVS 3.341	CC=CC[CH](n1cc(nn1)[C](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
OpenEye OEToolkits 1.5.0	CC=CCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2
CACTVS 3.341	C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
ACDLabs 10.04	O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C

Name:

N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE

DrugBank:

DB07878

ZINC:

ZINC000016052155

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).