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Summary Geometry Related PDB entries

W31

Summary

Name:	(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
Formula:	C28 H23 Cl3 O4 S
Formal charge:	0
Formula weight:	561.904 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
OpenEye OEToolkits	1.7.6	[(1S)-1-phenylethyl] 2-[3-[(4S)-4-[2,6-bis(chloranyl)phenyl]-2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl]sulfanyl-4-chloranyl-phenyl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(c1ccccc1)C)Cc4cc(SC3=C(O)CC(c2c(Cl)cccc2Cl)CC3=O)c(Cl)cc4
InChI	InChI	1.03	InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3/t16-,19-/m0/s1
InChIKey	InChI	1.03	SGKXXAIIXVXKBG-LPHOPBHVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4
SMILES	CACTVS	3.385	C[CH](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[CH](CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1ccccc1)OC(=O)Cc2ccc(c(c2)SC3=C(C[C@@H](CC3=O)c4c(cccc4Cl)Cl)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccccc1)OC(=O)Cc2ccc(c(c2)SC3=C(CC(CC3=O)c4c(cccc4Cl)Cl)O)Cl

222415

數據於2024-07-10公開中

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