Chemical Components in the PDB

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I5D : Summary

Code

I5D

One-letter code

X

Molecule name

2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide

Formula

C19 H17 N5 O2 S

Formal charge

0

Molecular weight

379.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3
Canonical SMILES CACTVS 3.385 NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3

IUPAC InChI

InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)

IUPAC InChI key

ZTYHZMAZUWOXNC-UHFFFAOYSA-N
I5D

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-09

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned