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BioLiP

PDB CCD ID: 8N3
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N3 O3
InChI: InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1
InChIKey: XSZYRFNGBBJUNJ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CNC(=O)NC(CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CNC(=O)N[C@H](CC(C)C)C(=O)NO
CACTVS 3.385CC(C)C[C@@H](NC(=O)NCc1cccc(C)c1)C(=O)NO
Name:(2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide
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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