Chemical Components in the PDB

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LB7 : Summary

Code

LB7

One-letter code

X

Molecule name

6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
OpenEye OEToolkits 2.0.7 6-(cyclopropylcarbonylamino)-4-[[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino]-~{N}-methyl-pyridazine-3-carboxamide

Formula

C20 H22 N8 O3

Formal charge

0

Molecular weight

422.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Nc1nnc(c(c1)Nc3c(c(c2nn(C)cn2)ccc3)OC)C(NC)=O)(C4CC4)=O
SMILES CACTVS 3.385 CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C
Canonical SMILES CACTVS 3.385 CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C

IUPAC InChI

InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)

IUPAC InChI key

BZZKEPGENYLQSC-UHFFFAOYSA-N
LB7

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-15

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned