V7K
(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Created: | 2021-04-23 |
Last modified: | 2022-04-20 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 50 |
Chiral Atom Count | 2 |
Bond Count | 51 |
Aromatic Bond Count | 10 |
Chemical Component Summary | |
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Name | (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Systematic Name (OpenEye OEToolkits) | (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Formula | C16 H18 N6 O9 S |
Molecular Weight | 470.414 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1[N+](=O)[O-])non2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
Canonical SMILES | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@@H](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1[N+](=O)[O-])non2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
InChI | InChI | 1.03 | InChI=1S/C16H18N6O9S/c17-7(16(27)28)1-4-11(23)19-8(15(26)18-5-12(24)25)6-32-10-3-2-9(22(29)30)13-14(10)21-31-20-13/h2-3,7-8H,1,4-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-/m0/s1 |
InChIKey | InChI | 1.03 | DLEOMDYTCAPLNH-YUMQZZPRSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 21155649 |