XA4

(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one

Created:2020-12-07
Last modified:  2022-01-19

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count1
Bond Count83
Aromatic Bond Count17
2D diagram of XA4

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
Systematic Name (OpenEye OEToolkits)n/a
FormulaC30 H38 N8 O2
Molecular Weight542.675
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C
SMILESCACTVS3.385C[CH]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
SMILESOpenEye OEToolkits2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2=O)CN6CCN(CC6)C)C)C
Canonical SMILESCACTVS3.385 C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc2cc(n1)-c3cnn(c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6CCN(CC6)C)C)C
InChIInChI1.03 InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
InChIKeyInChI1.03 AIQBYZOTCIQTGW-HXUWFJFHSA-N

Related Resource References

Resource NameReference
PubChem 139600318
ChEMBL CHEMBL4537790