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0RK : Summary
Code
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0RK
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One-letter code
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X
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Molecule name
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2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
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Systematic names
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Formula
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C24 H20 Cl2 N2 O6 S
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Formal charge
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0
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Molecular weight
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535.396 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C |
SMILES
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CACTVS |
3.370 |
COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O |
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IUPAC InChI | InChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31) |
IUPAC InChI key | ORSDIQTZRNGVQZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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55 (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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2012-05-02
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Last modified at
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2013-04-12
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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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