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BioLiP

PDB CCD ID: 9ZY
Number of entries in BioLiP: 3
Chemical formula: C20 H13 Cl N2 O4
InChI: InChI=1S/C20H13ClN2O4/c1-11-9-16(24)27-19-17(11)18(12-5-3-2-4-6-12)22-23(19)13-7-8-15(21)14(10-13)20(25)26/h2-10H,1H3,(H,25,26)
InChIKey: KSHVOJYZCBOEDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4
CACTVS 3.385CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
ACDLabs 12.01O=C(c4cc(n3c1OC(C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O
Name:2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
ZINC: ZINC000036047613
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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