Chemical Components in the PDB

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J6J : Summary

Code

J6J

One-letter code

X

Molecule name

6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.6 6-(ethylamino)-5-[3-[[1-(5-fluoranylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-phenyl]-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-3-carboxamide

Formula

C33 H29 F2 N5 O4

Formal charge

0

Molecular weight

597.611 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C(=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC
SMILES CACTVS 3.385 CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6
SMILES OpenEye OEToolkits 2.0.6 CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC
Canonical SMILES CACTVS 3.385 CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC

IUPAC InChI

InChI=1S/C33H29F2N5O4/c1-4-37-25-15-27-23(28(31(42)36-2)29(44-27)18-5-8-20(34)9-6-18)14-22(25)19-7-10-26(43-3)24(13-19)30(41)40-33(11-12-33)32-38-16-21(35)17-39-32/h5-10,13-17,37H,4,11-12H2,1-3H3,(H,36,42)(H,40,41)

IUPAC InChI key

BVKBIOLUEGUBHD-UHFFFAOYSA-N
J6J

wwPDB Information

Atom count

73 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-14

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned