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SummaryGeometryRelated PDB entries

Y8N

Summary
Name:BBO-8520 (bound form)
Synonyms:(4P)-2-amino-4-{4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
Formula:C35 H35 F6 N7 O2 S
Formal charge:0
Formula weight:731.754 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4P)-2-amino-4-{4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits2.0.72-azanyl-4-[4-[(2~{S},5~{R})-2,5-dimethyl-4-propanoyl-piperazin-1-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoranyl-1-benzothiophene-3-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(=O)N1CC(C)N(CC1C)c1nc(OCC23CCCN3CC(F)C2)nc2c1cc(c(c1ccc(F)c3sc(N)c(C#N)c13)c2F)C(F)(F)F
InChIInChI1.06InChI=1S/C35H35F6N7O2S/c1-4-25(49)47-13-18(3)48(14-17(47)2)32-21-10-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(12-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-5-9-46(34)15-19(36)11-34/h6-7,10,17-19H,4-5,8-9,11,13-16,43H2,1-3H3/t17-,18+,19-,34+/m1/s1
InChIKeyInChI1.06DWYHZCOHGXYZHA-VHJOERAISA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c6ccc(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F
SMILESCACTVS3.385CCC(=O)N1C[CH](C)N(C[CH]1C)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(c6ccc(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1C[C@@H](N(C[C@H]1C)c2c3cc(c(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6ccc(c7c6c(c(s7)N)C#N)F)C(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CC(N(CC1C)c2c3cc(c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6ccc(c7c6c(c(s7)N)C#N)F)C(F)(F)F)C

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