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BioLiP

PDB CCD ID: 195
Number of entries in BioLiP: 1
Chemical formula: C28 H18 N4 O11
InChI: InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)
InChIKey: VFYAZSTYKPFSFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)c3cccc(c3)[N+](=O)[O-])Oc4ccc(c(c4)C(=O)O)C(=O)O
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)C(=O)Nc3ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(c3)NC(=O)c4cccc([N+]([O-])=O)c4
CACTVS 3.341OC(=O)c1ccc(Oc2ccc(NC(=O)c3cccc(c3)[N+]([O-])=O)cc2NC(=O)c4cccc(c4)[N+]([O-])=O)cc1C(O)=O
Name:4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
ChEMBL: CHEMBL331057
DrugBank: DB03067
ZINC: ZINC000003935929
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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