English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

O90

Summary

Name:	{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
Formula:	C22 H21 Cl F3 N O4 S
Formal charge:	0
Formula weight:	487.92 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
OpenEye OEToolkits	1.6.1	2-[3-chloro-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)c(Cl)c3
SMILES_CANONICAL	CACTVS	3.352	CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
SMILES	CACTVS	3.352	CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O
SMILES	OpenEye OEToolkits	1.7.0	CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O
InChI	InChI	1.03	InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
InChIKey	InChI	1.03	TZBRFAASYWFUGK-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

PDB statistics

PDBj update info

Contact PDBj

numon