Chemical Components in the PDB

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1SO : Summary

Code

1SO

One-letter code

X

Molecule name

(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.6 (3S,4R,5R)-4-acetamido-3-[4-(2-oxidanylpropan-2-yl)-1,2,3-triazol-1-yl]-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid

Formula

C19 H30 N4 O5

Formal charge

0

Molecular weight

394.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=CC(n1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2
SMILES CACTVS 3.370 CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O
Canonical SMILES CACTVS 3.370 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O

IUPAC InChI

InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1

IUPAC InChI key

SHZLGTIBAVWRQZ-ZMSDIMECSA-N
1SO

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-21

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned