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701 : Summary
Code ![](/pdbe/static/images/help.png)
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701
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C18 H24 Cl N3 O5 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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461.983 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3 |
SMILES
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CACTVS |
3.341 |
C[CH](N1CC[CH](N[S](=O)(=O)C=C(C)c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=C(C)c3ccc(s3)Cl |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3 |
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)\C=C(/C)\c3ccc(s3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YMJHMJLNQLVUAV-GHYUOPHCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2007-03-27
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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