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Summary Geometry Related PDB entries

W13

Summary

Name:	(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
Formula:	C23 H22 Cl3 N O3 S
Formal charge:	0
Formula weight:	498.85 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
OpenEye OEToolkits	1.7.6	(5R)-5-[2,6-bis(chloranyl)-3-(oxan-4-ylamino)phenyl]-2-(2-chlorophenyl)sulfanyl-3-oxidanyl-cyclohex-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)ccc2Cl)CC3=O
InChI	InChI	1.03	InChI=1S/C23H22Cl3NO3S/c24-15-3-1-2-4-20(15)31-23-18(28)11-13(12-19(23)29)21-16(25)5-6-17(22(21)26)27-14-7-9-30-10-8-14/h1-6,13-14,27-28H,7-12H2/t13-/m1/s1
InChIKey	InChI	1.03	CJPAFXZVJQAZMQ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl

223532

PDB entries from 2024-08-07

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