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NG0

Summary
Name:N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine
Synonyms:Alvimopan
Formula:C25 H32 N2 O4
Formal charge:0
Formula weight:424.533 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine
OpenEye OEToolkits2.0.72-[[(2~{S})-2-[[(3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]methyl]-3-phenyl-propanoyl]amino]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1
InChIInChI1.03InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
InChIKeyInChI1.03UPNUIXSCZBYVBB-JVFUWBCBSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](Cc3ccccc3)C(=O)NCC(O)=O
SMILESCACTVS3.385C[CH]1CN(CC[C]1(C)c2cccc(O)c2)C[CH](Cc3ccccc3)C(=O)NCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O
SMILESOpenEye OEToolkits2.0.7CC1CN(CCC1(C)c2cccc(c2)O)CC(Cc3ccccc3)C(=O)NCC(=O)O

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PDB entries from 2024-07-10

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