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- ChemComp-N0P: (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: N0P
NameName: (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione

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Chemical information

Composition
Formula: C26H31ClN2O5S / Number of atoms: 66 / Formula weight: 519.053 / Formal charge: 0
Others

6oqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N0P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OQN
History
Create componentApr 29, 2019
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / 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 12.01c5c(Cl)cc4CCC2(COc1ccc3cc1N(C2)CCCCCCOCCS(=O)(NC3=O)=O)c4c5
CACTVS 3.385Clc1ccc2c(CC[C]23COc4ccc5cc4[N](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
OpenEye OEToolkits 2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3CC4(CCc5c4ccc(c5)Cl)CO2

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2c(CC[C@]23COc4ccc5cc4[N@](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1
OpenEye OEToolkits 2.0.7c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3C[C@@]4(CCc5c4ccc(c5)Cl)CO2

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InChI

InChI 1.03InChI=1S/C26H31ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h5-8,15-16H,1-4,9-14,17-18H2,(H,28,30)/t26-/m0/s1

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InChIKey

InChI 1.03QBWGEQPNKKSGAL-SANMLTNESA-N

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PDB entries

Showing all 1 items

PDB-6oqn:
Crystal structure of Mcl1 with inhibitor 7

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