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AVY : Summary
Code
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AVY
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One-letter code
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X
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Molecule name
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(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
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Synonyms
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bound form
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Systematic names
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Formula
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C31 H48 N4 O10 S
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Formal charge
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0
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Molecular weight
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668.799 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(CC1CCNC1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)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 |
2.0.6 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3 |
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IUPAC InChI | InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1 |
IUPAC InChI key | PJEUBFINPIVQHS-IPVQETTRSA-N |
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wwPDB Information |
Atom count
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94 (46 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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2017-07-28
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Last modified at
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2021-03-01
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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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