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- ChemComp-C8S: (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8S
NameName: (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C18H29N3O3 / Number of atoms: 53 / Formula weight: 335.441 / Formal charge: 0
Others

6b1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B1O
History
Create componentSep 19, 2017
Initial releaseSep 27, 2017
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 12.01C1C2(CC3(CC1(CC(C2)C3)C(N)C(N4C(CC5C4C5)CN)=O)O)O
CACTVS 3.385NC[CH]1C[CH]2C[CH]2N1C(=O)[CH](N)C34CC5C[C](O)(C[C](O)(C5)C3)C4
OpenEye OEToolkits 2.0.6C1C2CC2N(C1CN)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C34CC5C[C@](O)(C[C@](O)(C5)C3)C4
OpenEye OEToolkits 2.0.6C1[C@@H]2C[C@@H]2N([C@@H]1CN)C(=O)[C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O)N

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InChI

InChI 1.03InChI=1S/C18H29N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-9,19-20H2/t10-,11-,12+,13+,14-,16-,17+,18-/m1/s1

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InChIKey

InChI 1.03NFCLGRKAEZJOPE-KAARGAEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6(2~{S})-1-[(1~{S},3~{S},5~{S})-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-azanyl-2-[(3~{S},5~{R})-3,5-bis(oxidanyl)-1-adamantyl]ethanone

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PDB entries

Showing all 1 items

PDB-6b1o:
The structure of DPP4 in complex with Vildagliptin Analog

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