Chemical Components in the PDB

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FH5 : Summary

Code

FH5

One-letter code

X

Molecule name

(S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3S)-1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl}acetamide
OpenEye OEToolkits 1.9.2 N-[(3S)-1-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl]ethanamide

Formula

C17 H20 Cl N7 O

Formal charge

0

Molecular weight

373.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
SMILES CACTVS 3.385 Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](C4)NC(C)=O)c3n2
SMILES OpenEye OEToolkits 1.9.2 Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)NC(=O)C
Canonical SMILES CACTVS 3.385 Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](C4)NC(C)=O)c3n2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@@H](C4)NC(=O)C

IUPAC InChI

InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m0/s1

IUPAC InChI key

XDTMWNUVKUHOQV-NSHDSACASA-N
FH5

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned