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S2K : Summary
Code
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S2K
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One-letter code
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X
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Molecule name
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(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
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Systematic names
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Formula
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C12 H21 N3 O7
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Formal charge
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0
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Molecular weight
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319.311 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N |
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IUPAC InChI | InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8-/m0/s1 |
IUPAC InChI key | QIFGMZZTJRULMA-RNJXMRFFSA-N |
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wwPDB Information |
Atom count
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43 (22 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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2020-11-06
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Last modified at
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2021-10-01
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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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