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BioLiP

PDB CCD ID: 0PQ
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N2 O5 P
InChI: InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1
InChIKey: XNPYGVCNHOXQRJ-DSNGMDLFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)Cc3ccccc3
CACTVS 3.370N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(CP(=O)(C(Cc2ccccc2)N)O)C(=O)NC(Cc3ccccc3)C(=O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O
Name:N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
ZINC: ZINC000013807080
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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