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- ChemComp-SC5: 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}... -

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Basic information

EntryDatabase: PDB chemical components / ID: SC5
NameName: 2-[((R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl)amino]ethane-1,1-diol
Synonyms: SC45647

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Chemical information

Composition
Formula: C18H26N4O2 / Number of atoms: 50 / Formula weight: 330.425 / Formal charge: 0
Others

1ynk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SC5 / Model coordinates PDB-ID: 1YNK
History
Create componentJun 21, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04OC(O)CNC(Nc1ccc(cc1)CN)NC(c2ccccc2)C
CACTVS 3.341C[CH](N[CH](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN

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SMILES CANONICAL

CACTVS 3.341C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN

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InChI

InChI 1.03InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1

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InChIKey

InChI 1.03LPSXGZAUAOMRNU-FZKQIMNGSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol
OpenEye OEToolkits 1.5.02-[[[[4-(aminomethyl)phenyl]amino]-[[(1R)-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol

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PDB entries

Showing all 1 items

PDB-1ynk:
Identification of Key residues of the NC6.8 Fab antibody fragment binding to synthetic sweeteners: Crystal structure of NC6.8 co-crystalized with high potency sweetener compound SC45647

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