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SummaryGeometryRelated PDB entries

9FW

Summary
Name:2-chloranyl-4-[[(2S)-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
Formula:C20 H16 Cl N5 O3
Formal charge:0
Formula weight:409.826 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-chloranyl-4-[[(2~{S})-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1~{H}-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H16ClN5O3/c1-10-9-29-20(28)16-17(24-10)12-7-11(3-4-15(12)26(2)19(16)27)25-14-5-6-23-18(21)13(14)8-22/h3-7,10,24H,9H2,1-2H3,(H,23,25)/t10-/m0/s1
InChIKeyInChI1.06HECAYGOIQMGZQS-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385C[C@H]1COC(=O)C2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O
SMILESCACTVS3.385C[CH]1COC(=O)C2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1COC(=O)C2=C(N1)c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl
SMILESOpenEye OEToolkits2.0.7CC1COC(=O)C2=C(N1)c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl

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PDB entries from 2024-07-10

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