RCSB PDB - XRH Ligand Summary Page

XRH

2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide

Created: 2023-12-08
Last modified:  2024-02-28

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count0
Bond Count81
Aromatic Bond Count24
2D diagram of XRH

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Chemical Component Summary

Name2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide
FormulaC34 H29 Cl2 N7 O4
Molecular Weight670.545
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)c2)c6cc(Cl)ccc16
SMILESOpenEye OEToolkits2.0.7CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccc(c3)NC(=O)COc4cccc(c4)N5c6cc(ccc6C(=NC5=O)N(C)C)Cl
Canonical SMILESCACTVS3.385 CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)c2)c6cc(Cl)ccc16
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccc(c3)NC(=O)COc4cccc(c4)N5c6cc(ccc6C(=NC5=O)N(C)C)Cl
InChIInChI1.06 InChI=1S/C34H29Cl2N7O4/c1-40(2)31-26-13-11-20(35)15-28(26)42(33(45)38-31)23-8-5-7-22(17-23)37-30(44)19-47-25-10-6-9-24(18-25)43-29-16-21(36)12-14-27(29)32(41(3)4)39-34(43)46/h5-18H,19H2,1-4H3,(H,37,44)
InChIKeyInChI1.06 GOGVJELCHJYKRJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168876207