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- ChemComp-ADF: 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRR... -

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Basic information

EntryDatabase: PDB chemical components / ID: ADF
NameName: 4-{[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-3-tert-butylbenzoic acid

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Chemical information

Composition
Formula: C22H33N3O4 / Number of atoms: 62 / Formula weight: 403.515 / Formal charge: 0
Others

2g5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ADF / Model coordinates PDB-ID: 2G5P
History
Create componentMar 8, 2006
Modify descriptorJun 4, 2011
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 10.04O=C(O)c3ccc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(c3)C(C)(C)C
CACTVS 3.341CC(C)(C)c1cc(ccc1OC[CH]2CC[CH](N2)C(=O)N3CCC[CH]3CN)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1OCC2CCC(N2)C(=O)N3CCCC3CN)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H33N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,12-13,23H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1

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InChIKey

InChI 1.03HSZIDSCIKNQFGX-RYRKJORJSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-3-tert-butylbenzoic acid
OpenEye OEToolkits 1.5.04-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-2-yl]methoxy]-3-tert-butyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-2g5p:
Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac

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