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DCH

Summary
Name:3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
Formula:C26 H31 N3 O3
Formal charge:0
Formula weight:433.543 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-(pyrrolidin-3-yloxy)phenyl]propanoate
OpenEye OEToolkits1.5.0ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCC)C(c2ccc(OC1CCNC1)cc2)Cc4cc3cc(ccc3cc4)C(N)N
SMILES_CANONICALCACTVS3.341CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
SMILESCACTVS3.341CCOC(=O)[CH](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O[C@H]4CCNC4
SMILESOpenEye OEToolkits1.5.0CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)OC4CCNC4
InChIInChI1.03InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3
InChIKeyInChI1.03LOYXUXZQQVEADT-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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