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DX9

Summary
Name:(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid
Synonyms:DX9056A
Formula:C26 H28 N4 O3
Formal charge:0
Formula weight:444.526 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3S)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid
OpenEye OEToolkits1.5.0(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)C1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
SMILES_CANONICALCACTVS3.341CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
SMILESCACTVS3.341CC(=N)N1CC[CH](C1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(\C)/N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)/C(=N/[H])/N)C(=O)O
SMILESOpenEye OEToolkits1.5.0[H]N=C(C)N1CCC(C1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4c3)C(=N[H])N)C(=O)O
InChIInChI1.03InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/b27-16+/t23-,24-/m0/s1
InChIKeyInChI1.03AGRCGQSFFMCBRE-DGUCVARSSA-N

217705

PDB entries from 2024-03-27

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