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BioLiP

PDB CCD ID: 4FQ
Number of entries in BioLiP: 2
Chemical formula: C28 H25 N5 O8 S2
InChI: InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+
InChIKey: DDUSPQQMFMSMNK-NVQSTNCTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)N=Nc4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O
OpenEye OEToolkits 1.9.2CC(C)C(=O)c1c2ccccn2nc1Cc3cccc(c3)/N=N/c4ccc5c(cc(c(c5c4O)N)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15
ACDLabs 12.01CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)\N=N\c5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O
Name:4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
ChEMBL: CHEMBL4785454
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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