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- ChemComp-JDG: 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(py... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDG
NameName: 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine

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Chemical information

Composition
Formula: C31H49N5O2 / Number of atoms: 87 / Formula weight: 523.753 / Formal charge: 0
Others

6mbo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JDG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MBO
History
Create componentAug 31, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC
CACTVS 3.385COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
OpenEye OEToolkits 2.0.6CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.385COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
OpenEye OEToolkits 2.0.6CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5

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InChI

InChI 1.03InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)

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InChIKey

InChI 1.03CEYUGMZUIYBLTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
OpenEye OEToolkits 2.0.62-cyclohexyl-7-methoxy-~{N}-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-3~{H}-1,4-benzodiazepin-5-amine

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PDB entries

Showing all 2 items

PDB-6mbo:
GLP Methyltransferase with Inhibitor EML741-P212121 Crystal Form

PDB-6mbp:
GLP Methyltransferase with Inhibitor EML741- P3121 Crystal Form

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