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- ChemComp-AXD: 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXO... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXD
NameName: 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]isonicotinic acid

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Chemical information

Composition
Formula: C21H29N5O3 / Number of atoms: 58 / Formula weight: 399.487 / Formal charge: 0
Others

2i03

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXD / Model coordinates PDB-ID: 2I03
History
Create componentAug 23, 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)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2CN)(CC3)C
CACTVS 3.341CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[CH](CN)CC[CH]3C#C
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C)CN

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SMILES CANONICAL

CACTVS 3.341CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN

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InChI

InChI 1.03InChI=1S/C21H29N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,13-14,22H2,2H3,(H,28,29)/t16-,17-/m0/s1

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InChIKey

InChI 1.03SDLYKSXRUIHFDH-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
OpenEye OEToolkits 1.5.02-[4-[[2-[(2S,5R)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-oxo-ethyl]amino]-4-methyl-piperidin-1-yl]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2i03:
Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279)

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