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BioLiP Library

PDB CCD ID: BLQ
Number of entries in BioLiP: 4
Chemical formula: C17 H15 N3 O6
InChI: InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12+
InChIKey: KONZVQJABTUMFX-UDWIEESQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O
CACTVS 3.370OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1
ACDLabs 12.01O=C2C=C\C(=N/Nc1ccc(C(=O)NCCC(=O)O)cc1)C=C2C(=O)O
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O
CACTVS 3.370OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(=C2)C(O)=O)cc1
Name:(3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid;
balsalazide
ZINC: ZINC000100056740
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)(download the PDF file).
  • 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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