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- ChemComp-SRS: 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NONADECA-12(... -

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Basic information

EntryDatabase: PDB chemical components / ID: SRS
NameName: 4-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.0(13,18)]nonadeca-12(19),13(18),15,17-tetraene-10-carbamoyl)penta-methylsulfonediimine

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Chemical information

Composition
Formula: C25H39N5O2S / Number of atoms: 72 / Formula weight: 473.674 / Formal charge: 0
Others

1mmr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SRS / Model coordinates PDB-ID: 1MMR
History
Create componentJul 8, 1999
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=C(NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)C(CS(=N)(=N)C)CC(C)C
CACTVS 3.341CC(C)C[CH](C[S](C)(=N)=N)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
OpenEye OEToolkits 1.5.0CC(C)CC(CS(=N)(=N)C)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CS(=N)(=N)C)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O

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InChI

InChI 1.03InChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1

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InChIKey

InChI 1.03MQEMTMGYPYUQLH-IRLDBZIGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]pentanamide

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