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- ChemComp-PZD: (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PZD
NameName: (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

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Chemical information

Composition
Formula: C24H22N2O3 / Number of atoms: 51 / Formula weight: 386.443 / Formal charge: 0
Others

2k4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2K4L
History
Create componentJun 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5
CACTVS 3.341COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4

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SMILES CANONICAL

CACTVS 3.341COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4

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InChI

InChI 1.03InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1

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InChIKey

InChI 1.03QCHVNYAXOGUSSL-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
OpenEye OEToolkits 1.5.0(6aS)-2,3-dimethoxy-8-naphthalen-2-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

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PDB entries

Showing all 1 items

PDB-2k4l:
Solution structure of a 2:1C2-(2-naphthyl)pyrrolo[2,1-c][1,4]benzodiazepine (PBD) DNA adduct: molecular basis for unexpectedly high DNA helix stabilization.

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