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BioLiP

PDB CCD ID: O9N
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O2
InChI: InChI=1S/C12H18N2O2/c1-16-12(15)11(14)8-10(13)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,13-14H2,1H3/t10-,11-/m0/s1
InChIKey: GXDWYXRQHBMHOS-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)[C@H](C[C@H](Cc1ccccc1)N)N
OpenEye OEToolkits 2.0.7COC(=O)C(CC(Cc1ccccc1)N)N
CACTVS 3.385COC(=O)[CH](N)C[CH](N)Cc1ccccc1
CACTVS 3.385COC(=O)[C@@H](N)C[C@@H](N)Cc1ccccc1
Name:methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
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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