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

9BM

Summary

Name:	4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
Formula:	C25 H26 N4 O4
Formal charge:	0
Formula weight:	446.498 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
OpenEye OEToolkits	1.9.2	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3cnc1cc(c(nc1c3Nc2ccccc2C(C)(C)C)OC)c4c(onc4C)C
InChI	InChI	1.03	InChI=1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31)
InChIKey	InChI	1.03	QUTQSJXZMOFFDU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
SMILES	CACTVS	3.385	COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC

223790

數據於2024-08-14公開中

PDB statistics

PDBj update info

Contact PDBj

numon