Chemical Components in the PDB

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9BM : Summary

Code

9BM

One-letter code

X

Molecule name

4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid

Systematic names

ProgramVersionName
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

Formula

C25 H26 N4 O4

Formal charge

0

Molecular weight

446.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3cnc1cc(c(nc1c3Nc2ccccc2C(C)(C)C)OC)c4c(onc4C)C
SMILES CACTVS 3.385 COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC
Canonical SMILES CACTVS 3.385 COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC

IUPAC InChI

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)

IUPAC InChI key

QUTQSJXZMOFFDU-UHFFFAOYSA-N
9BM

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned