602

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

Created:	2015-12-14
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 602 is found as a standalone ligand2 entries where 602 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	0

2D diagram of 602

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Systematic Name (OpenEye OEToolkits)	[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula	C₁₁ H₁₉ N₅ O₇ S
Molecular Weight	365.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	HAUQKJYOKXFFAB-BDAKNGLRSA-N

Related Resource References

Resource Name	Reference
PubChem	137348415

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.