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BioLiP

PDB CCD ID: 2BY
Number of entries in BioLiP: 1
Chemical formula: C9 H13 Cl N O3 P
InChI: InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/t8-/m1/s1
InChIKey: VSGNGLJPOGUDON-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1[C@H](CN)CP(=O)(O)O)Cl
ACDLabs 12.01Clc1ccc(cc1)C(CP(=O)(O)O)CN
OpenEye OEToolkits 1.7.6c1cc(ccc1C(CN)CP(=O)(O)O)Cl
CACTVS 3.385NC[C@H](C[P](O)(O)=O)c1ccc(Cl)cc1
CACTVS 3.385NC[CH](C[P](O)(O)=O)c1ccc(Cl)cc1
Name:phaclofen;
[(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
ChEMBL: CHEMBL1435984
ZINC: ZINC000025725607
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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