ChemComp-KGP: (2R)-sulfonatepropionyl-amino(dethia)-CoA

Basic information

• Entry: Database: PDB chemical components / ID: KGP
• Name: Name: (2R)-sulfonatepropionyl-amino(dethia)-CoA; Synonyms: (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid

Chemical information

Composition

Formula: C₂₄H₄₁N₈O₂₀P₃S / Number of atoms: 97 / Formula weight: 886.61 / Formal charge: 0

Others

6n97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KGP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N97

History

Create component	Dec 3, 2018
Modify name	Dec 4, 2018
Modify synonyms	Feb 25, 2019
Initial release	Apr 10, 2019
Modify model coordinates code	Feb 3, 2020
Modify synonyms	Mar 13, 2021

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

Details

SMILES

• ACDLabs 12.01: O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCNC(=O)C(C)S(O)(=O)=O)=O)(=O)O)(O)O
• CACTVS 3.385: C[CH](C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O
• OpenEye OEToolkits 2.0.6: CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O
• OpenEye OEToolkits 2.0.6: C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O

InChI

• InChI 1.03: InChI=1S/C24H41N8O20P3S/c1-12(56(45,46)47)21(36)28-7-6-26-14(33)4-5-27-22(37)18(35)24(2,3)9-49-55(43,44)52-54(41,42)48-8-13-17(51-53(38,39)40)16(34)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-13,16-18,23,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,37)(H,28,36)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)(H,45,46,47)/t12-,13-,16-,17-,18+,23-/m1/s1

InChIKey

• InChI 1.03: IUFNAUQYWOGJPI-AMWHPSEWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)
• OpenEye OEToolkits 2.0.6: (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid

PDB entries

Showing all 1 items

PDB-6n97:
Methylmalonyl-CoA decarboxylase in complex with 2-sulfonate-propionyl-amino(dethia)-CoA