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BioLiP

PDB CCD ID: T00
Number of entries in BioLiP: 0
Chemical formula: C19 H24 N2 O3
InChI: InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18+/m0/s1
InChIKey: CZBXMSVQJQIYRS-OKZBNKHCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(CNC(Cc2ccccc2)C(=O)O)O)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H]([C@@H](CN[C@@H](Cc2ccccc2)C(=O)O)O)N
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(O)=O
ACDLabs 12.01O=C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2
Name:N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
ZINC: ZINC000034191742
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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