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BioLiP

PDB CCD ID: QGP
Number of entries in BioLiP: 9
Chemical formula: C16 H16 Cl2 N O6 P
InChI: InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
CACTVS 3.385N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
ACDLabs 12.01c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N
Name:(2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid
ChEMBL: CHEMBL409024
ZINC: ZINC000002581411
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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