Chemical Components in the PDB

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B2D : Summary

Code

B2D

One-letter code

X

Molecule name

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine

Systematic names

ProgramVersionName
ACDLabs 11.02 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
OpenEye OEToolkits 1.6.1 7-methoxy-N-[(6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine

Formula

C21 H17 N7 O

Formal charge

0

Molecular weight

383.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 n1nc4ccc(nn4c1CNc2c3ncc(OC)cc3ncc2)c5ccccc5
SMILES CACTVS 3.352 COc1cnc2c(NCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(c(ccn2)NCc3nnc4n3nc(cc4)c5ccccc5)nc1
Canonical SMILES CACTVS 3.352 COc1cnc2c(NCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(c(ccn2)NCc3nnc4n3nc(cc4)c5ccccc5)nc1

IUPAC InChI

InChI=1S/C21H17N7O/c1-29-15-11-18-21(24-12-15)17(9-10-22-18)23-13-20-26-25-19-8-7-16(27-28(19)20)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23)

IUPAC InChI key

GZLYPLRRKZCYLV-UHFFFAOYSA-N
B2D

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned