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- ChemComp-CVJ: (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: CVJ
NameName: (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C20H23N3O2 / Number of atoms: 48 / Formula weight: 337.416 / Formal charge: 0
Others

6b76

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CVJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B76
History
Create componentOct 4, 2017
Initial releaseOct 3, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1cc(ccc1NC(C3C(c2cccnc2)C3)=O)C(NC(CC)=O)C
CACTVS 3.385CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2c3cccnc3)cc1
OpenEye OEToolkits 2.0.6CCC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C[C@@H]2c3cccnc3

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InChI

InChI 1.03InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1

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InChIKey

InChI 1.03KBYVLVXBCRUYTD-VHSSKADRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.6(1~{S},2~{S})-~{N}-[4-[(1~{S})-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6b76:
Crystal Structure of human NAMPT in complex with NVP-LVR596

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