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SummaryGeometryRelated PDB entries

A1H3T

Summary
Name:4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
Synonyms:CTX-4430
Formula:C29 H27 N3 O4
Formal charge:0
Formula weight:481.542 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1
InChIKeyInChI1.06GERJIEKMNDGSCS-DQEYMECFSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1
SMILESCACTVS3.385OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN2C[C@@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O

219140

PDB entries from 2024-05-01

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