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GS5 : Summary
Code
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GS5
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One-letter code
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X
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Molecule name
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5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE
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Systematic names
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Formula
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C19 H22 Cl N3 O5 S2
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Formal charge
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0
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Molecular weight
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471.978 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3sc2ccc(Cl)cc2c3)CC4)C |
SMILES
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CACTVS |
3.341 |
C[CH](N1CC[CH](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc3ccc(Cl)cc3c2)C1=O)C(=O)N4CCOCC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4cc(ccc4s3)Cl |
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IUPAC InChI | InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1 |
IUPAC InChI key | LTJNKFUIOOJXNJ-WFASDCNBSA-N |
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wwPDB Information |
Atom count
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52 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-08-18
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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