BioLiP

PDB

BioLiP

PDB CCD ID:

B7Y

Number of entries in BioLiP:

Chemical formula:

C17 H22 Cl N O4

InChI:

InChI=1S/C17H22ClNO4/c1-11(2)15(17(22)23-3)19-16(21)13-7-4-6-12(10-13)14(20)8-5-9-18/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,19,21)/t15-/m0/s1

InChIKey:

VVOUIVLXVGNARI-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)OC)NC(=O)c1cccc(c1)C(=O)CCCCl
CACTVS 3.385	COC(=O)[CH](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)OC)NC(=O)c1cccc(c1)C(=O)CCCCl

Name:

methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate

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).