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BioLiP

PDB CCD ID: 3E3
Number of entries in BioLiP: 0
Chemical formula: C15 H24 N2 O2
InChI: InChI=1S/C15H24N2O2/c1-9(2)7-12(16)14(18)15(19)17-13-6-5-10(3)8-11(13)4/h5-6,8-9,12,14,18H,7,16H2,1-4H3,(H,17,19)/t12-,14-/m0/s1
InChIKey: XWFQWPNLHKGJIR-JSGCOSHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)NC(=O)[C@H]([C@H](CC(C)C)N)O
CACTVS 3.385CC(C)C[CH](N)[CH](O)C(=O)Nc1ccc(C)cc1C
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)N)O
CACTVS 3.385CC(C)C[C@H](N)[C@H](O)C(=O)Nc1ccc(C)cc1C
ACDLabs 12.01O=C(Nc1ccc(cc1C)C)C(O)C(N)CC(C)C
Name:(2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-methylhexanamide
ZINC: ZINC000098208431
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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