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- ChemComp-BJM: (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicy... -

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Basic information

EntryDatabase: PDB chemical components / ID: BJM
NameName: (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad
Synonyms: Saxagliptin, bound form

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Chemical information

Composition
Formula: C18H27N3O2 / Number of atoms: 50 / Formula weight: 317.426 / Formal charge: 0
Others

3bjm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BJM
History
Create componentDec 13, 2007
Modify descriptorJun 4, 2011
Modify synonymsApr 12, 2016
Modify synonymsFeb 5, 2018
Modify synonymsJun 5, 2020
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

CACTVS 3.385N[CH](C(=O)N1[CH](C[CH]2C[CH]12)C=N)C34C[CH]5C[CH](CC(O)(C5)C3)C4
OpenEye OEToolkits 2.0.6C1C2CC2N(C1C=N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C=N)C34C[C@H]5C[C@H](CC(O)(C5)C3)C4
OpenEye OEToolkits 2.0.6C1[C@@H]2C[C@@H]2N([C@@H]1C=N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N

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InChI

InChI 1.03InChI=1S/C18H27N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h8,10-15,19,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1

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InChIKey

InChI 1.03KMSQNYQXZPWGMJ-YQBUGCKMSA-N

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PDB entries

Showing all 1 items

PDB-3bjm:
Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118

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