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- ChemComp-UCM: REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-F... -

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Basic information

EntryDatabase: PDB chemical components / ID: UCM
NameName: rel-(9R,12S)-9,10,11,12-tetrahydro-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-I][1,6]benzodiazocine-1,3(2H)-dione
Synonyms: SB218078

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Chemical information

Composition
Formula: C24H15N3O3 / Number of atoms: 45 / Formula weight: 393.394 / Formal charge: 0
Others

1nvs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UCM / Model coordinates PDB-ID: 1NVS
History
Create componentFeb 13, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C5c4c2c3n(c1ccccc12)C8OC(n6c3c(c4C(=O)N5)c7ccccc67)CC8
CACTVS 3.341O=C1NC(=O)c2c1c3c4ccccc4n5[CH]6CC[CH](O6)n7c8ccccc8c2c7c35
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O

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SMILES CANONICAL

CACTVS 3.341O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2[C@H]8CC[C@@H]7O8)C(=O)NC4=O

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InChI

InChI 1.03InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+

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InChIKey

InChI 1.03OTPNDVKVEAIXTI-IYBDPMFKSA-N

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PDB entries

Showing all 1 items

PDB-1nvs:
The Complex Structure Of Checkpoint Kinase Chk1/SB218078

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