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C5M : Summary
Code
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C5M
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One-letter code
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X
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Molecule name
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N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
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Systematic names
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Formula
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C27 H33 Cl N2 O4 S
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Formal charge
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0
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Molecular weight
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517.08 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(=O)(=O)c3c(cc(OC)c(c3C)C)C |
SMILES
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CACTVS |
3.341 |
COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[CH](Cc2ccccc2)NCc3cccc(Cl)c3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc(c(c(c1S(=O)(=O)NCC(C(Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C)OC |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc3cccc(Cl)c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc(c(c(c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C)OC |
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IUPAC InChI | InChI=1S/C27H33ClN2O4S/c1-18-13-26(34-4)19(2)20(3)27(18)35(32,33)30-17-25(31)24(15-21-9-6-5-7-10-21)29-16-22-11-8-12-23(28)14-22/h5-14,24-25,29-31H,15-17H2,1-4H3/t24-,25+/m0/s1 |
IUPAC InChI key | NMWFFNHLGKDPOV-LOSJGSFVSA-N |
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wwPDB Information |
Atom count
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68 (35 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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2005-12-08
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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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