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BioLiP

PDB CCD ID: 7P2
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N O8 P
InChI: InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKey: VJUHVFNGPLDDFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O
CACTVS 3.385OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O
Name:2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
ZINC: ZINC000584905459
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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