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- ChemComp-9Z6: (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Z6
NameName: (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)

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Chemical information

Composition
Formula: C15H28N3O11PS2 / Number of atoms: 60 / Formula weight: 521.5 / Formal charge: 0
Others

6aip

2JD

BAL

CYS

CYS

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Z6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AIP / Subcomponent: 2JD, BAL, CYS, CYS
History
Create componentAug 31, 2018
Initial releaseMar 20, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1

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InChIKey

InChI 1.03CPEJIRBCDSQQLS-QXEWZRGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
OpenEye OEToolkits 2.0.6(2~{R})-2-azanyl-3-[[(2~{R})-2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-6aip:
Cab2 mutant-H337A complex with phosphopantothenoylcystine

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