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BioLiP

PDB CCD ID: Y1U
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl2 N5 O2
InChI: InChI=1S/C21H19Cl2N5O2/c1-27-19-14(12-28(21(27)30)18-15(22)8-5-9-16(18)23)10-24-20(26-19)25-11-17(29)13-6-3-2-4-7-13/h2-10,17,29H,11-12H2,1H3,(H,24,25,26)
InChIKey: YYLSSOPTVUREJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(Cc2cnc(NC[CH](O)c3ccccc3)nc12)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7CN1c2c(cnc(n2)NCC(c3ccccc3)O)CN(C1=O)c4c(cccc4Cl)Cl
ACDLabs 12.01Clc1cccc(Cl)c1N1Cc2cnc(nc2N(C)C1=O)NCC(O)c1ccccc1
CACTVS 3.385CN1C(=O)N(Cc2cnc(NC[C@H](O)c3ccccc3)nc12)c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7CN1c2c(cnc(n2)NC[C@@H](c3ccccc3)O)CN(C1=O)c4c(cccc4Cl)Cl
Name:3-(2,6-dichlorophenyl)-7-{[(2R)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
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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