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BioLiP

PDB CCD ID: GJQ
Number of entries in BioLiP: 3
Chemical formula: C15 H12 Cl2 N6 O2
InChI: InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1
InChIKey: GMVZOQXAUORTLW-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]
CACTVS 3.385NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]
CACTVS 3.385NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
Name:(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine
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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