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BioLiP

PDB CCD ID: 2H9
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N2 O10 P
InChI: InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11+/m0/s1
InChIKey: FMKMCQXFKJRGIQ-WDEREUQCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CC[C@H](N[P](O)(=O)OC[C@@H](NC(=O)c1ccccc1)C(O)=O)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
CACTVS 3.385OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)c1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)N[C@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O
Name:N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
ChEMBL: CHEMBL1206178
ZINC: ZINC000028876209
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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