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Summary Geometry Related PDB entries

WB7

Summary

Name:	1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
Formula:	C27 H29 Cl N2 O4 S2
Formal charge:	0
Formula weight:	545.113 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
OpenEye OEToolkits	2.0.7	1'-[(2-chlorophenyl)methyl]-~{N}-[(4-methylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc(S(=O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl)OCCc5c4
InChI	InChI	1.03	InChI=1S/C27H29ClN2O4S2/c1-36(32,33)22-8-6-19(7-9-22)17-29-26(31)24-16-20-10-15-34-27(25(20)35-24)11-13-30(14-12-27)18-21-4-2-3-5-23(21)28/h2-9,16H,10-15,17-18H2,1H3,(H,29,31)
InChIKey	InChI	1.03	FADIARAUFGUAAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3

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