ChemComp-75C: 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dim...

Basic information

• Entry: Database: PDB chemical components / ID: 75C
• Name: Name: 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine

Chemical information

Composition

Formula: C₂₅H₄₄N₉O₁₃PS₂ / Number of atoms: 94 / Formula weight: 773.773 / Formal charge: 0

Others

5ja2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JA2

History

Create component	Aug 26, 2016
Initial release	Sep 14, 2016

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OCC(C(C(NCCC(NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)=O)=O)O)(C)C
• CACTVS 3.385: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH](N)CO
• OpenEye OEToolkits 2.0.5: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(CO)N)O

SMILES CANONICAL

• CACTVS 3.385: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](N)CO
• OpenEye OEToolkits 2.0.5: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](CO)N)O

InChI

• InChI 1.03: InChI=1S/C25H44N9O13PS2/c1-25(2,10-46-48(41,42)43)20(39)23(40)29-4-3-16(36)28-5-6-49-15(13(26)8-35)9-50(44,45)33-7-14-18(37)19(38)24(47-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)(H2,41,42,43)/t13-,14+,15-,18+,19+,20-,24+/m0/s1

InChIKey

• InChI 1.03: ISNNGRBZFMWGAL-DROAMXOMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
• OpenEye OEToolkits 2.0.5: [(3~{R})-4-[[3-[2-[(2~{R},3~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-azanyl-4-oxidanyl-butan-2-yl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

PDB entries

Showing all 3 items

PDB-5ja1:
EntF, a Terminal Nonribosomal Peptide Synthetase Module Bound to the MbtH-Like Protein YbdZ

PDB-5ja2:
EntF, a Terminal Nonribosomal Peptide Synthetase Module Bound to the non-Native MbtH-Like Protein PA2412

PDB-5t3d:
Crystal structure of holo-EntF a nonribosomal peptide synthetase in the thioester-forming conformation