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- ChemComp-NG0: N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: NG0
NameName: N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine
Synonyms: Alvimopan

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Chemical information

Composition
Formula: C25H32N2O4 / Number of atoms: 63 / Formula weight: 424.533 / Formal charge: 0
Others

7ul4

Type: non-polymer / PDB classification: HETAIN / Three letter code: NG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UL4
History
Create componentApr 4, 2022
Initial releaseJun 29, 2022
Modify synonymsOct 25, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1
CACTVS 3.385C[CH]1CN(CC[C]1(C)c2cccc(O)c2)C[CH](Cc3ccccc3)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CC1CN(CCC1(C)c2cccc(c2)O)CC(Cc3ccccc3)C(=O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](Cc3ccccc3)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UPNUIXSCZBYVBB-JVFUWBCBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine
OpenEye OEToolkits 2.0.72-[[(2~{S})-2-[[(3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]methyl]-3-phenyl-propanoyl]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7ul4:
CryoEM Structure of Inactive MOR Bound to Alvimopan and Mb6

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