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Summary Geometry Related PDB entries

8ZV

Summary

Name:	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
Formula:	C28 H38 N2 O9 S
Formal charge:	0
Formula weight:	578.674 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
OpenEye OEToolkits	2.0.6	2-[[3,5-bis(2-methoxyethoxy)phenyl]carbonylamino]ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O
InChI	InChI	1.03	InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1
InChIKey	InChI	1.03	SJJQRFSCVQPRPK-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3
SMILES	CACTVS	3.385	COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3

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