Chemical Components in the PDB

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FJS : Summary

Code

FJS

One-letter code

X

Molecule name

N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
OpenEye OEToolkits 1.9.2 N-[3-[5-isoquinolin-4-yl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide

Formula

C29 H23 N3 O5

Formal charge

0

Molecular weight

493.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
SMILES CACTVS 3.385 COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6

IUPAC InChI

InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)

IUPAC InChI key

MNRGCENZNLYERC-UHFFFAOYSA-N
FJS

wwPDB Information

Atom count

60 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-09

Last modified at

2016-07-08

Status

Released

Obsoleted

Not Assigned