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

1GQ

Summary

Name:	4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
Formal charge:	0
Formula weight:	350.335 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.6	4-[1-butyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC
InChI	InChI	1.03	InChI=1S/C18H17F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h4-8,10,24-25H,2-3,9H2,1H3
InChIKey	InChI	1.03	SIJXMCUKTHJMFJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
SMILES	CACTVS	3.370	CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.7.6	CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon