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CY6 : Summary
Code
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CY6
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One-letter code
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X
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Molecule name
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N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
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Systematic names
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Formula
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C29 H42 N4 O7
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Formal charge
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0
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Molecular weight
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558.666 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(C(=O)CC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)C\C=C(/C)C)C(C)C)c2noc(c2)C |
SMILES
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CACTVS |
3.341 |
CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)c2cc(on2)C |
Canonical SMILES
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CACTVS |
3.341 |
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)c2cc(on2)C |
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IUPAC InChI | InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1 |
IUPAC InChI key | CSNQHKJCKPMZCY-YFUAOJPXSA-N |
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wwPDB Information |
Atom count
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82 (40 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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2005-09-14
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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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