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SummaryGeometryRelated PDB entries

857

Summary
Name:4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
Formula:C26 H26 Cl N5 O4
Formal charge:0
Formula weight:507.969 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
OpenEye OEToolkits1.5.04-[[2-[[4-chloro-3-[[(1R,2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]amino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC)c5nccc(Oc1cc2nc(oc2cc1)Nc4ccc(Cl)c(OCC3N(C)CCC3)c4)c5
SMILES_CANONICALCACTVS3.341CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
SMILESCACTVS3.341CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[CH]5CCCN5C)c4)nc3c2)ccn1
SMILES_CANONICALOpenEye OEToolkits1.5.0CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OC[C@@H]5CCC[N@]5C)Cl
SMILESOpenEye OEToolkits1.5.0CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OCC5CCCN5C)Cl
InChIInChI1.03InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(9-10-29-22)35-18-6-8-23-21(13-18)31-26(36-23)30-16-5-7-20(27)24(12-16)34-15-17-4-3-11-32(17)2/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H,28,33)(H,30,31)/t17-/m0/s1
InChIKeyInChI1.03KMNCFOUKJYOZIF-KRWDZBQOSA-N

226262

PDB entries from 2024-10-16

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