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BioLiP

PDB CCD ID: X3C
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl N4 O5
InChI: InChI=1S/C21H19ClN4O5/c1-10-7-17(25(3)23-10)26-20(30)12-8-13(22)11(9-14(12)24(2)21(26)31)19(29)18-15(27)5-4-6-16(18)28/h7-9,27H,4-6H2,1-3H3
InChIKey: OTOKFAYZSFECBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)C)N2C(=O)c3cc(c(cc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)Cl
CACTVS 3.385Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O
Name:6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
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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