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BioLiP

PDB CCD ID: FI0
Number of entries in BioLiP: 0
Chemical formula: C15 H26 N2 O
InChI: InChI=1S/C15H26N2O/c1-3-12(2)10-17-11-15(18)14(16)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,3,9-11,16H2,1-2H3/t12-,14-,15+/m0/s1
InChIKey: BCCHGVZYNCKDJB-AEGPPILISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(C(N)Cc1ccccc1)CNCC(C)CC
OpenEye OEToolkits 1.7.2CC[C@H](C)CNC[C@H]([C@H](Cc1ccccc1)N)O
CACTVS 3.370CC[C@H](C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.2CCC(C)CNCC(C(Cc1ccccc1)N)O
CACTVS 3.370CC[CH](C)CNC[CH](O)[CH](N)Cc1ccccc1
Name:(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
ZINC: ZINC000098208886
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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