Chemical Components in the PDB

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YXS : Summary

Code

YXS

One-letter code

X

Molecule name

(2S)-sulfonatepropionyl-CoA

Synonyms

(2~{S})-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]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,5R,9R,20S)-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-18-thia-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{S})-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]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid

Formula

C24 H40 N7 O20 P3 S2

Formal charge

0

Molecular weight

903.661 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(S(O)(=O)=O)C)(O)=O)(O)=O)(O)O
SMILES CACTVS 3.385 C[CH](C(=O)SCCNC(=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
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)SCCNC(=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
Canonical SMILES CACTVS 3.385 C[C@@H](C(=O)SCCNC(=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
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)SCCNC(=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

IUPAC InChI

InChI=1S/C24H40N7O20P3S2/c1-12(56(44,45)46)23(36)55-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-48-54(42,43)51-53(40,41)47-8-13-17(50-52(37,38)39)16(33)22(49-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13+,16+,17+,18-,22+/m0/s1

IUPAC InChI key

GJGCZNMXHKQRSE-IBNUZSNCSA-N
YXS

wwPDB Information

Atom count

96 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-25

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned