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BioLiP

PDB CCD ID: 7P1
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N O8 P
InChI: InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25)
InChIKey: NQOSCSDORDCLER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCP(=O)(O)O
CACTVS 3.385OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O
Name:2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
ZINC: ZINC000584905412
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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