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BioLiP

PDB CCD ID: WRB
Number of entries in BioLiP: 1
Chemical formula: C14 H20 Br N5 O2
InChI: InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
InChIKey: MPXYCOHVHSXSDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc2ccc(OCCCON1C(=NC(=NC1(C)C)N)N)cc2
OpenEye OEToolkits 1.5.0CC1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C
CACTVS 3.341CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2
Name:1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE;
BROMO-WR99210
ChEMBL: CHEMBL126726
DrugBank: DB04007
ZINC: ZINC000002046960
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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