Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

I2H : Summary

Code

I2H

One-letter code

X

Molecule name

5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 5-[[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

Formula

C19 H22 N4 O3

Formal charge

0

Molecular weight

354.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4
SMILES CACTVS 3.385 COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C4CC4
SMILES OpenEye OEToolkits 1.7.6 COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N
Canonical SMILES CACTVS 3.385 COc1cc(Cc2cnc(N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(c2c(c1OC)O[C@H](C=C2)C3CC3)Cc4cnc(nc4N)N

IUPAC InChI

InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1

IUPAC InChI key

HWJPWWYTGBZDEG-CQSZACIVSA-N
I2H

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-21

Last modified at

2014-04-15

Status

Released

Obsoleted

Not Assigned