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Summary Geometry Related PDB entries

7EN

Summary

Name:	(1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one
Formula:	C16 H10 Cl2 O3 S
Formal charge:	0
Formula weight:	353.22 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one
OpenEye OEToolkits	2.0.6	3-chloranyl-4-[2-(2-chloranyl-4-oxidanyl-phenyl)-1-oxidanylidene-thiophen-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(c(c1)Cl)C=2S(C=CC=2c3c(Cl)cc(cc3)O)=O
InChI	InChI	1.03	InChI=1S/C16H10Cl2O3S/c17-14-7-9(19)1-3-11(14)12-5-6-22(21)16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H
InChIKey	InChI	1.03	UXPFSXONZPFVSC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S@@](=O)C=C2
SMILES	CACTVS	3.385	Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S](=O)C=C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)c3ccc(cc3Cl)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)c3ccc(cc3Cl)O

223166

건을2024-07-31부터공개중

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