Chemical Components in the PDB

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4VB : Summary

Code

4VB

One-letter code

X

Molecule name

4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
OpenEye OEToolkits 1.9.2 4-(3-pyridin-4-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1H-pyridin-2-one

Formula

C16 H15 N5 O

Formal charge

0

Molecular weight

293.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
SMILES CACTVS 3.385 O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
SMILES OpenEye OEToolkits 1.9.2 c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4
Canonical SMILES CACTVS 3.385 O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4

IUPAC InChI

InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)

IUPAC InChI key

ALNKCGBLFMOHAW-UHFFFAOYSA-N
4VB

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