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.

OND : Summary

Code

OND

One-letter code

X

Molecule name

4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[5-[(2-aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

Formula

C21 H17 N3 O2 S2

Formal charge

0

Molecular weight

407.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N)(c4cc3c(c1ccc(s1)C(NCc2c(cccc2)N)=O)cccc3s4)=O
SMILES CACTVS 3.385 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccccc4N)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N)N
Canonical SMILES CACTVS 3.385 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccccc4N)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N)N

IUPAC InChI

InChI=1S/C21H17N3O2S2/c22-15-6-2-1-4-12(15)11-24-21(26)18-9-8-17(27-18)13-5-3-7-16-14(13)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)

IUPAC InChI key

UQZFCZAYARDQIK-UHFFFAOYSA-N
OND

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-01

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned