Chemical Components in the PDB

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4V9 : Summary

Code

4V9

One-letter code

X

Molecule name

3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
OpenEye OEToolkits 1.9.2 3-(4-fluorophenyl)-5-pyridin-2-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

Formula

C17 H15 F N4

Formal charge

0

Molecular weight

294.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccn1)N4Cc3c(c2ccc(F)cc2)nnc3CC4
SMILES CACTVS 3.385 Fc1ccc(cc1)c2[nH]nc3CCN(Cc23)c4ccccn4
SMILES OpenEye OEToolkits 1.9.2 c1ccnc(c1)N2CCc3c(c([nH]n3)c4ccc(cc4)F)C2
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)c2[nH]nc3CCN(Cc23)c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccnc(c1)N2CCc3c(c([nH]n3)c4ccc(cc4)F)C2

IUPAC InChI

InChI=1S/C17H15FN4/c18-13-6-4-12(5-7-13)17-14-11-22(10-8-15(14)20-21-17)16-3-1-2-9-19-16/h1-7,9H,8,10-11H2,(H,20,21)

IUPAC InChI key

ZJRNBCJAMQCQNC-UHFFFAOYSA-N
4V9

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-04

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned