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- ChemComp-HY2: 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HY2
NameName: 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

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Chemical information

Composition
Formula: C34H39N5O5 / Number of atoms: 83 / Formula weight: 597.704 / Formal charge: 0
Others

2ky7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KY7
History
Create componentMay 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C6N7C(CNc5cc(OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O)CC4)c(OC)cc56)CCC7
CACTVS 3.370COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NCC7CCCN7C2=O

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SMILES CANONICAL

CACTVS 3.370COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NC[C@@H]7CCCN7C2=O

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InChI

InChI 1.03InChI=1S/C34H39N5O5/c1-43-29-20-27-28(35-22-24-8-4-12-38(24)34(27)42)21-30(29)44-19-5-11-36-13-15-37(16-14-36)17-18-39-32(40)25-9-2-6-23-7-3-10-26(31(23)25)33(39)41/h2-3,6-7,9-10,20-21,24,35H,4-5,8,11-19,22H2,1H3/t24-/m0/s1

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InChIKey

InChI 1.03XTTOPRBRXFADJO-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

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PDB entries

Showing all 1 items

PDB-2ky7:
NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate

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