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Summary Geometry Related PDB entries

LO4

Summary

Name:	Ciglitazone
Synonyms:	5-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione
Formula:	C18 H23 N O3 S
Formal charge:	0
Formula weight:	333.445 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione
OpenEye OEToolkits	2.0.7	5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazole-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(OCC1(C)CCCCC1)ccc(cc2)CC=3C(NC(=O)S=3)=O
InChI	InChI	1.03	InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,23H,2-4,9-12H2,1H3,(H,19,20,21)
InChIKey	InChI	1.03	VYHNBSGGAFFFLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2
SMILES	CACTVS	3.385	CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCCCC1)COc2ccc(cc2)CC3=SC(=O)NC3=O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCCCC1)COc2ccc(cc2)CC3=SC(=O)NC3=O

218500

PDB entries from 2024-04-17

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