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- ChemComp-BMV: 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: BMV
NameName: 3-benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thien-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
Synonyms: BMS-214662

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Chemical information

Composition
Formula: C25H23N5O2S2 / Number of atoms: 57 / Formula weight: 489.612 / Formal charge: 0
Others

1sa5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMV / Model coordinates PDB-ID: 1SA5
History
Create componentFeb 18, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)(N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncnc4)c5sccc5
CACTVS 3.341O=[S](=O)(N1Cc2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5

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SMILES CANONICAL

CACTVS 3.341O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2CN(c3ccc(cc3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5

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InChI

InChI 1.03InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1

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InChIKey

InChI 1.03OLCWFLWEHWLBTO-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
OpenEye OEToolkits 1.5.0(3R,4R)-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

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PDB entries

Showing all 1 items

PDB-1sa5:
Rat protein farnesyltransferase complexed with FPP and BMS-214662

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