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- ChemComp-JAN: 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JAN
NameName: 6-[(S)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one
Synonyms: R115777; TIPIFARNIB

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Chemical information

Composition
Formula: C27H22Cl2N4O / Number of atoms: 56 / Formula weight: 489.396 / Formal charge: 0
Others

1sa4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JAN / Model coordinates PDB-ID: 1SA4
History
Create componentFeb 18, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Clc1cccc(c1)C=3c2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc(Cl)cc5
CACTVS 3.341Cn1cncc1[C](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3
OpenEye OEToolkits 1.5.0Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5cccc(c5)Cl)N

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SMILES CANONICAL

CACTVS 3.341Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3
OpenEye OEToolkits 1.5.0Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5cccc(c5)Cl)N

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InChI

InChI 1.03InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1

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InChIKey

InChI 1.03PLHJCIYEEKOWNM-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one
OpenEye OEToolkits 1.5.06-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-quinolin-2-one

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PDB entries

Showing all 4 items

PDB-1sa4:
human protein farnesyltransferase complexed with FPP and R115777

PDB-1x81:
Farnesyl transferase structure of Jansen compound

PDB-3sfx:
Cryptococcus neoformans protein farnesyltransferase in complex with FPT-II and tipifarnib

PDB-4lng:
Aspergillus fumigatus protein farnesyltransferase complex with farnesyldiphosphate and tipifarnib

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