ChemComp-S2K: (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanyl...

Basic information

• Entry: Database: PDB chemical components / ID: S2K
• Name: Name: (2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid

Chemical information

Composition

Formula: C₁₂H₂₁N₃O₇ / Number of atoms: 43 / Formula weight: 319.311 / Formal charge: 0

Others

7ajo

Type: non-polymer / PDB classification: HETAIN / Three letter code: S2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AJO

History

Create component	Nov 6, 2020
Initial release	Oct 6, 2021

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Details

SMILES

• CACTVS 3.385: N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
• 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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: QIFGMZZTJRULMA-RNJXMRFFSA-N

PDB entries

Showing all 1 items

PDB-7ajo:
The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with the cross-linking reaction intermediate