Chemical Components in the PDB

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LCW : Summary

Code

LCW

One-letter code

X

Molecule name

2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

Formula

C15 H14 N6 O

Formal charge

0

Molecular weight

294.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
SMILES OpenEye OEToolkits 2.0.7 C=Cc1c2c([nH]cn2)nc(n1)Nc3ccc(cc3)CC(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C=Cc1c2c([nH]cn2)nc(n1)Nc3ccc(cc3)CC(=O)N

IUPAC InChI

InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)

IUPAC InChI key

LSWHKQJKPIFFMY-UHFFFAOYSA-N
LCW

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-05

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned