Chemical Components in the PDB

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0R4 : Summary

Code

0R4

One-letter code

X

Molecule name

N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
OpenEye OEToolkits 1.7.6 N-[[4-[5-(3-acetamidophenyl)-2-(2-azanylpyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluoranyl-benzamide

Formula

C33 H26 F N7 O2

Formal charge

0

Molecular weight

571.604 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)C(=O)NCc2ccc(cc2)n4c5nc(ccc5nc4c3cccnc3N)c6cccc(NC(=O)C)c6
SMILES CACTVS 3.370 CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F
Canonical SMILES CACTVS 3.370 CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F

IUPAC InChI

InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)

IUPAC InChI key

WFDHLKUQFQCHKF-UHFFFAOYSA-N
0R4

wwPDB Information

Atom count

69 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-25

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned