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- ChemComp-3PZ: (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PZ
NameName: (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile

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Chemical information

Composition
Formula: C29H29N5O3S / Number of atoms: 67 / Formula weight: 527.637 / Formal charge: 0
Others

3pz1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PZ1
History
Create componentDec 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / 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 12.01O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N
OpenEye OEToolkits 1.7.0Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N
OpenEye OEToolkits 1.7.0Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1

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InChIKey

InChI 1.03BJWZXDNEKWSGQH-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
OpenEye OEToolkits 1.7.0(3R,4R)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

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PDB entries

Showing all 3 items

PDB-3pz1:
Crystal structure of RabGGTase(DELTA LRR; DELTA IG) in Complex with BMS3

PDB-3pz2:
Crystal structure of RabGGTase(DELTA LRR; DELTA IG) in Complex with BMS3 and lipid substrate GGPP

PDB-3pz4:
Crystal structure of FTase(ALPHA-subunit; BETA-subunit DELTA C10) in complex with BMS3 and lipid substrate FPP

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