BioLiP

PDB

BioLiP

PDB CCD ID:

WOH

Number of entries in BioLiP:

Chemical formula:

C19 H27 Cl N4 O5

InChI:

InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1

InChIKey:

SEDQMDCLDZNPIX-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)NN(CCC(=O)N)C(=O)CCl)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NN(CCC(=O)N)C(=O)CCl)NC(=O)OCc1ccccc1
CACTVS 3.385	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
CACTVS 3.385	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
ACDLabs 12.01	ClCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

Name:

benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)

ChEMBL:

CHEMBL5189591

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).