Chemical Components in the PDB

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602 : Summary

Code

602

One-letter code

X

Molecule name

[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

Formula

C11 H19 N5 O7 S

Formal charge

0

Molecular weight

365.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2
SMILES OpenEye OEToolkits 2.0.4 C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)C2CNC2
Canonical SMILES OpenEye OEToolkits 2.0.4 C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2

IUPAC InChI

InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1

IUPAC InChI key

HAUQKJYOKXFFAB-BDAKNGLRSA-N
602

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-14

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned