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BioLiP

PDB CCD ID: 37B
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N O4 P
InChI: InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1
InChIKey: QELOIXSGJMIHBZ-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
ACDLabs 12.01O=C(O)C(CP(=O)(O)C(N)CCc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=O)O)O
CACTVS 3.385N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccccc2)C(=O)O)O
Name:(2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
ChEMBL: CHEMBL254284
ZINC: ZINC000013522015
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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