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03B : Summary
Code
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03B
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One-letter code
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X
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Molecule name
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5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
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Systematic names
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Formula
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C47 H50 Cl N7 O6 S2
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Formal charge
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0
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Molecular weight
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908.526 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C)c6)CC7 |
SMILES
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CACTVS |
3.370 |
CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7)C(=O)O |
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IUPAC InChI | InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1 |
IUPAC InChI key | IUXZRSUDCUOHPK-DIPNUNPCSA-N |
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wwPDB Information |
Atom count
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113 (63 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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2011-07-07
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Last modified at
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2012-06-29
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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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