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BioLiP

PDB CCD ID: C50
Number of entries in BioLiP: 2
Chemical formula: C14 H19 Cl2 N5 O2
InChI: InChI=1S/C14H19Cl2N5O2/c1-14(2)20-12(17)19-13(18)21(14)23-8-4-7-22-10-6-3-5-9(15)11(10)16/h3,5-6H,4,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKey: ZEXYNHJGHHPEOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C
ACDLabs 12.01Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
CACTVS 3.370CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl
Name:1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
ChEMBL: CHEMBL1231612
ZINC: ZINC000058631423
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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