Chemical Components in the PDB

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MVM : Summary

Code

MVM

One-letter code

X

Molecule name

N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-chloranylpyridin-2-yl)-~{N}-[(3~{R})-piperidin-3-yl]-4-([1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide

Formula

C22 H20 Cl N7 O

Formal charge

0

Molecular weight

433.894 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CC(CNC1)N(c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5)=O
SMILES CACTVS 3.385 Clc1cccnc1N([CH]2CCCNC2)C(=O)c3ccc(cc3)n4nnc5cccnc45
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5CCCNC5
Canonical SMILES CACTVS 3.385 Clc1cccnc1N([C@@H]2CCCNC2)C(=O)c3ccc(cc3)n4nnc5cccnc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)[C@@H]5CCCNC5

IUPAC InChI

InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1

IUPAC InChI key

FDTXHWQFIXYHCL-QGZVFWFLSA-N
MVM

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-17

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned