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Y7G : Summary
Code
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Y7G
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One-letter code
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X
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Molecule name
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(1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
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Systematic names
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Formula
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C22 H37 N3 O8 S
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Formal charge
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0
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Molecular weight
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503.609 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCC2C3 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@H]3CC[C@@H]2C3 |
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IUPAC InChI | InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1 |
IUPAC InChI key | CDEICDIJDMTLMS-JBKSVKCVSA-N |
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wwPDB Information |
Atom count
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71 (34 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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2021-02-09
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Last modified at
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2021-02-12
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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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