Chemical Components in the PDB

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SSS : Summary

Code

SSS

One-letter code

X

Molecule name

N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID

Synonyms

N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[5-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid

Formula

C13 H19 N4 O12 P

Formal charge

0

Molecular weight

454.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 Nc1n(cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c(n1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1

IUPAC InChI key

NAQGHJTUZRHGAC-PSYSQGJASA-N
SSS

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-24

Last modified at

2020-03-17

Status

Released

Obsoleted

Not Assigned