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SummaryGeometryRelated PDB entries

LUN

Summary
Name:(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
Formula:C25 H27 F N4 O
Formal charge:0
Formula weight:418.506 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
OpenEye OEToolkits1.7.0(5-fluoro-1H-indol-2-yl)-[(1'R,3R)-1'-[(3R)-piperidin-3-yl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cc2cc(nc2cc1)C(=O)N4c3c(cccc3)C6(C4)CN(C5CCCNC5)CC6
SMILES_CANONICALCACTVS3.370Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@]4(CCN(C4)[C@@H]5CCCNC5)c6ccccc36
SMILESCACTVS3.370Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C]4(CCN(C4)[CH]5CCCNC5)c6ccccc36
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc2c(c1)[C@@]3(CC[N@](C3)[C@@H]4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)C3(CCN(C3)C4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F
InChIInChI1.03InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19-,25-/m1/s1
InChIKeyInChI1.03ABNVVKAVWJYHCL-KBMIEXCESA-N

223532

数据于2024-08-07公开中

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