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BioLiP

PDB CCD ID: SH4
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N O4 P
InChI: InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
InChIKey: YPTMOJMDCPUCJT-ZDUSSCGKSA-M
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
CACTVS 3.385C[CH](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
OpenEye OEToolkits 1.7.5CC(c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
OpenEye OEToolkits 1.7.5C[C@@H](c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
ACDLabs 10.04O=C(Nc1ccc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C
Name:(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE;
(1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
DrugBank: DB08545
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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