Chemical Components in the PDB

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LIH : Summary

Code

LIH

One-letter code

X

Molecule name

6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[3,2-e]pyrimidine-2,4-diamine

Formula

C18 H17 N7

Formal charge

0

Molecular weight

331.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(c(c2c1nc(nc2N)N)C)CNc4c3cccnc3ccc4
SMILES CACTVS 3.341 Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4
Canonical SMILES CACTVS 3.341 Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4

IUPAC InChI

InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

IUPAC InChI key

KMSATRJZEXNGDP-UHFFFAOYSA-N
LIH

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned