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

P88

Summary

Name:	7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
Formula:	C31 H28 N2 O4
Formal charge:	0
Formula weight:	492.565 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
OpenEye OEToolkits	1.7.0	7-[4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
SMILES	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
InChIKey	InChI	1.03	DWPOYLMUSLXOEM-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon