Chemical Components in the PDB

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3J7 : Summary

Code

3J7

One-letter code

X

Molecule name

N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
OpenEye OEToolkits 1.7.6 N1-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methyl-propane-1,2-diamine

Formula

C18 H19 N7

Formal charge

0

Molecular weight

333.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
SMILES CACTVS 3.385 CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N
Canonical SMILES CACTVS 3.385 CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N

IUPAC InChI

InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)

IUPAC InChI key

PTOPXBFSXASLNA-UHFFFAOYSA-N
3J7

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-25

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned