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BioLiP

PDB CCD ID: AGF
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N2 O8 P
InChI: InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
InChIKey: ICACWKLCNCPHAM-YJBOKZPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NCP(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
CACTVS 3.341C[CH](NC(=O)OCc1ccccc1)C(=O)NC[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(O)C(OP(=O)(O)CNC(=O)C(NC(=O)OCc1ccccc1)C)Cc2ccccc2
Name:O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
DrugBank: DB07351
ZINC: ZINC000034930450
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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