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BioLiP

PDB CCD ID: E9X
Number of entries in BioLiP: 4
Chemical formula: C21 H27 Cl N6 O
InChI: InChI=1S/C21H27ClN6O/c1-21(2)26-19(23)25-20(24)28(21)29-14-6-13-27(15-16-7-4-3-5-8-16)18-11-9-17(22)10-12-18/h3-5,7-12H,6,13-15H2,1-2H3,(H4,23,24,25,26)
InChIKey: XYRZUDPANKUJKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCCCN(Cc2ccccc2)c3ccc(cc3)Cl)N)N)C
Name:1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
ChEMBL: CHEMBL4803508
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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