BioLiP

PDB

BioLiP

PDB CCD ID:

KS9

Number of entries in BioLiP:

Chemical formula:

C15 H21 N O3

InChI:

InChI=1S/C15H21NO3/c1-4-11(2)14(12(3)17)16-15(18)19-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,16,18)/t11-,14-/m0/s1

InChIKey:

TXYUIZZOGVQKQF-FZMZJTMJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O
CACTVS 3.385	CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(C)=O
OpenEye OEToolkits 2.0.7	CCC(C)C(C(=O)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@@H](C(=O)C)NC(=O)OCc1ccccc1

Name:

(phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate;
benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of)

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).