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BioLiP

PDB CCD ID: 864
Number of entries in BioLiP: 3
Chemical formula: C22 H29 N2 O6 P
InChI: InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1
InChIKey: SFUOOKBZBVUDBC-VQTJNVASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O
CACTVS 3.341CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)C(NC(=O)OCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O
CACTVS 3.341CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
ACDLabs 10.04O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NC(=O)OCc2ccccc2)C(C)C
Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
DrugBank: DB07269
ZINC: ZINC000016052376
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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