A1AGL
(1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Created: | 2024-02-29 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 87 |
Chiral Atom Count | 5 |
Bond Count | 89 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-(2-cyclohexylethyl)-5-oxidanylidene-pyrrolidin-2-yl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Formula | C27 H46 N4 O9 S |
Molecular Weight | 602.741 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CCC1CCCCC1)C(O)S(=O)(=O)O |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CCC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCC3CCCCC3 |
Canonical SMILES | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O |
Canonical SMILES | 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]2CCC(=O)N2CCC3CCCCC3 |
InChI | InChI | 1.06 | InChI=1S/C27H46N4O9S/c1-17(2)14-21(25(34)29-22(26(35)41(37,38)39)15-19-10-12-28-24(19)33)30-27(36)40-16-20-8-9-23(32)31(20)13-11-18-6-4-3-5-7-18/h17-22,26,35H,3-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t19-,20-,21-,22-,26-/m0/s1 |
InChIKey | InChI | 1.06 | UKTOBRQSOYSYJK-KAWFJRQCSA-N |