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BioLiP

PDB CCD ID: E8G
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N3 O3
InChI: InChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKey: OHCMBYBSFAJCOD-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CNC(=O)NC(CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO
CACTVS 3.385CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O)NO
Name:(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
ChEMBL: CHEMBL3763918
ZINC: ZINC000653810030
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)(download the PDF file).
  • 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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