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SummaryGeometryRelated PDB entries

YWY

Summary
Name:2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
Formula:C30 H32 F N5 O2
Formal charge:0
Formula weight:513.606 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
OpenEye OEToolkits2.0.72-[7-(3,5-dimethyl-1,2,3-triazol-4-yl)-8-fluoranyl-5-[(~{S})-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F)C(C)(C)O)C(C1CCOCC1)c1ccccc1
InChIInChI1.03InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
InChIKeyInChI1.03AIWLOFZSVQLGOB-GDLZYMKVSA-N
SMILES_CANONICALCACTVS3.385Cn1nnc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O
SMILESCACTVS3.385Cn1nnc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O
SMILESOpenEye OEToolkits2.0.7Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O

223532

PDB entries from 2024-08-07

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