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BioLiP

PDB CCD ID: 6A5
Number of entries in BioLiP: 2
Chemical formula: C19 H19 Cl2 N5 O2
InChI: InChI=1S/C19H19Cl2N5O2/c1-11-14(9-22)17(13-3-2-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25-4-6-28-7-5-25/h2-3,8,10H,4-7,9,22H2,1H3
InChIKey: MNRQGIJBOGTUFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2nc3nc(c(c(c1ccc(Cl)cc1Cl)n3c2)CN)C)N4CCOCC4
OpenEye OEToolkits 1.7.0Cc1c(c(n2cc(nc2n1)C(=O)N3CCOCC3)c4ccc(cc4Cl)Cl)CN
CACTVS 3.370Cc1nc2nc(cn2c(c1CN)c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4
Name:Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone;
1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine;
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyrimidin-4-ium-1-ide
ChEMBL: CHEMBL1214943
ZINC: ZINC000034661498
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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