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0XX : Summary
Code
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0XX
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One-letter code
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X
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Molecule name
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N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
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Systematic names
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Formula
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C54 H66 N8 O14 S2
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Formal charge
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0
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Molecular weight
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1115.277 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5 |
SMILES
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CACTVS |
3.370 |
CC(C)ON([CH](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[CH](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)ON(C(CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)ON([C@@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5 |
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IUPAC InChI | InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48+ |
IUPAC InChI key | QTGQZAQZBAEHLR-WPVYDPPMSA-N |
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wwPDB Information |
Atom count
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144 (78 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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2012-09-18
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Last modified at
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2013-04-19
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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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