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BioLiP

PDB CCD ID: DYV
Number of entries in BioLiP: 4
Chemical formula: C29 H24 Cl N5 O6
InChI: InChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1
InChIKey: SUGSJIDJUCFQEX-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCC[C@H]6C(=O)O
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23
ACDLabs 12.01c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6C(=O)O
Name:1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
ChEMBL: CHEMBL4796034
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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