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- ChemComp-6AO: (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6AO
NameName: (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide

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Chemical information

Composition
Formula: C19H23N3O / Number of atoms: 46 / Formula weight: 309.405 / Formal charge: 0
Others

4cdc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6AO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CDC
History
Create componentOct 31, 2013
Initial releaseMar 19, 2014
Modify descriptorSep 5, 2014
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 12.01O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
CACTVS 3.385CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C=N
OpenEye OEToolkits 1.9.2CCC(C(=O)NC(Cc1ccc(cc1)c2ccccc2)C=N)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N
OpenEye OEToolkits 1.9.2[H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](CC)N

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InChI

InChI 1.03InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1

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InChIKey

InChI 1.03ZXBGAEQZJOOPGZ-XYLSPAALSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-N-[(2S,3E)-1-(biphenyl-4-yl)-3-iminopropan-2-yl]butanamide
OpenEye OEToolkits 1.9.2(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide

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PDB entries

Showing all 1 items

PDB-4cdc:
Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide

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