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BioLiP

PDB CCD ID: PKC
Number of entries in BioLiP: 0
Chemical formula: C10 H16 N2 O
InChI: InChI=1S/C10H16N2O/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2/t9-,10+/m0/s1
InChIKey: GBGREWJCXCRWFB-VHSXEESVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC[C@@H](O)[C@@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(CN)O)N
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H]([C@@H](CN)O)N
CACTVS 3.370NC[CH](O)[CH](N)Cc1ccccc1
ACDLabs 12.01OC(C(N)Cc1ccccc1)CN
Name:(2R,3S)-1,3-diamino-4-phenylbutan-2-ol
ZINC: ZINC000038292779
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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