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- ChemComp-S48: METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: S48
NameName: methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate

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Chemical information

Composition
Formula: C27H30N6O4S / Number of atoms: 68 / Formula weight: 534.63 / Formal charge: 0
Others

2iej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S48 / Model coordinates PDB-ID: 2IEJ
History
Create componentSep 21, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC
CACTVS 3.341COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5
OpenEye OEToolkits 1.5.0Cn1cc(nc1)S(=O)(=O)N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5
OpenEye OEToolkits 1.5.0Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)OC)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5

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InChI

InChI 1.03InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1

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InChIKey

InChI 1.03AXHJABJJHXFRSM-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate
OpenEye OEToolkits 1.5.0methyl 2-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonyl-amino]ethanoate

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PDB entries

Showing all 1 items

PDB-2iej:
Human Protein Farnesyltransferase Complexed with Inhibitor Compound STN-48 And FPP Analog at 1.8A Resolution

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