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BioLiP

PDB CCD ID: YCR
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl N5 O4
InChI: InChI=1S/C21H18ClN5O4/c1-10-14(18(28)17-11(2)24-26(4)19(17)29)5-6-15-16(10)20(30)27(21(31)25(15)3)13-7-12(22)8-23-9-13/h5-9,29H,1-4H3
InChIKey: ZDFUPKNNXCMBBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cncc(Cl)c4)C(=O)c3c2C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cc(cnc3)Cl)C(=O)c4c(nn(c4O)C)C
Name:3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-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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