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04C : Summary
Code
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04C
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One-letter code
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X
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Molecule name
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1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
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Systematic names
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Formula
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C31 H44 N4 O7
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Formal charge
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0
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Molecular weight
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584.704 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3 |
SMILES
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CACTVS |
3.370 |
COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3)O |
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IUPAC InChI | InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1 |
IUPAC InChI key | SLVOSRJOLWNALP-QAKIEGLASA-N |
Has sub-components |
00E
,
04B
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wwPDB Information |
Atom count
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86 (42 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2011-12-29
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Last modified at
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2012-02-24
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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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