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23I : Summary
Code
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23I
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One-letter code
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X
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Molecule name
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N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
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Systematic names
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Formula
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C36 H55 N5 O7 S
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Formal charge
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0
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Molecular weight
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701.916 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccccc2)C)C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C)C)C(C)C)C)C)C |
SMILES
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CACTVS |
3.341 |
CC(C)C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](C)c2ccccc2)N(C)[S](C)(=O)=O)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NC(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)N(C)S(=O)(=O)C)C(=O)NC(C)c2ccccc2 |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)[N@@](C)S(=O)(=O)C)C(=O)N[C@H](C)c2ccccc2 |
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IUPAC InChI | InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1 |
IUPAC InChI key | BJOCXJJVELLFKM-LLWRDSBASA-N |
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wwPDB Information |
Atom count
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104 (49 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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2007-04-13
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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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