RCSB PDB - FQQ Ligand Summary Page

FQQ

8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Created: 2018-07-23
Last modified:  2019-06-12

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of FQQ

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Chemical Component Summary

Name8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FormulaC24 H25 Cl N6 O
Molecular Weight448.948
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5
SMILESOpenEye OEToolkits2.0.6CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl
Canonical SMILESCACTVS3.385 CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5
Canonical SMILESOpenEye OEToolkits2.0.6 CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl
InChIInChI1.03 InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)
InChIKeyInChI1.03 BPCMQRINPLMHHT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138393341