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BioLiP

PDB CCD ID: WOH
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)NN(CCC(=O)N)C(=O)CCl)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NN(CCC(=O)N)C(=O)CCl)NC(=O)OCc1ccccc1
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
ACDLabs 12.01ClCC(=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, Peter L 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).

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