ChemComp-7QA: (2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7...

Basic information

• Entry: Database: PDB chemical components / ID: 7QA
• Name: Name: (2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid

Chemical information

Composition

Formula: C₁₁H₁₉N₃O₇ / Number of atoms: 40 / Formula weight: 305.284 / Formal charge: 0

Others

5u1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7QA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U1H

History

Create component	Nov 29, 2016
Other modification	Nov 29, 2016
Initial release	Jan 11, 2017

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Details

SMILES

• ACDLabs 12.01: C(CCCC(C(NC(C)C(O)=O)=O)NC(O)=O)(C(O)=O)N
• CACTVS 3.385: C[CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.6: CC(C(=O)O)NC(=O)C(CCCC(C(=O)O)N)NC(=O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.6: C[C@H](C(=O)O)NC(=O)[C@H](CCC[C@H](C(=O)O)N)NC(=O)O

InChI

• InChI 1.03: InChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1

InChIKey

• InChI 1.03: HUCJTZSCCQLPOD-QYNIQEEDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid
• OpenEye OEToolkits 2.0.6: (2~{R},6~{S})-2-azanyl-6-(carboxyamino)-7-oxidanylidene-7-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]heptanoic acid

PDB entries

Showing all 1 items

PDB-5u1h:
Crystal structure of the C-terminal peptidoglycan binding domain of OprF (PA1777) from Pseudomonas aeruginosa