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FVE : Summary
Code
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FVE
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One-letter code
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X
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Molecule name
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(1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
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Systematic names
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Formula
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C23 H40 N4 O10 S2
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Formal charge
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0
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Molecular weight
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596.715 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)S(C)(=O)=O)C1)C(O)S(=O)(=O)O |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)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)OC2CC3(C2)CCN(CC3)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)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@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)S(=O)(=O)C |
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IUPAC InChI | InChI=1S/C23H40N4O10S2/c1-14(2)10-17(20(29)25-18(21(30)39(34,35)36)11-15-4-7-24-19(15)28)26-22(31)37-16-12-23(13-16)5-8-27(9-6-23)38(3,32)33/h14-18,21,30H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)(H,34,35,36)/t15-,17-,18-,21-/m0/s1 |
IUPAC InChI key | DXHKTWBJEAVWSD-DBSRCYSRSA-N |
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wwPDB Information |
Atom count
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79 (39 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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2021-12-15
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Last modified at
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2021-12-17
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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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