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- ChemComp-7TR: 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-im... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7TR
NameName: 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate

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Chemical information

Composition
Formula: C34H38N6O5S / Number of atoms: 84 / Formula weight: 642.768 / Formal charge: 0
Others

4gtr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7TR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GTR
History
Create componentSep 6, 2012
Initial releaseOct 19, 2012
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(CC)CC
CACTVS 3.370CCN(CC)C(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)Oc1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C

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SMILES CANONICAL

CACTVS 3.370CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C

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InChI

InChI 1.03InChI=1S/C34H38N6O5S/c1-5-38(6-2)34(41)45-31-10-7-25(8-11-31)18-28-22-39(23-29-20-36-24-37(29)3)33-16-9-26(19-35)17-27(33)21-40(28)46(42,43)32-14-12-30(44-4)13-15-32/h7-17,20,24,28H,5-6,18,21-23H2,1-4H3/t28-/m1/s1

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InChIKey

InChI 1.03IQZAPWUUBMPSLO-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
OpenEye OEToolkits 1.7.6[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N,N-diethylcarbamate

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PDB entries

Showing all 2 items

PDB-4gtr:
FTase in complex with BMS analogue 13

PDB-4gtv:
Engineered RabGGTase in complex with BMS analogue 13

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