Chemical Components in the PDB

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0HP : Summary

Code

0HP

One-letter code

X

Molecule name

~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{H}-indol-6-yl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{H}-indol-6-yl)ethanamide

Formula

C22 H20 N4 O S

Formal charge

0

Molecular weight

388.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1sc(CNC(=O)Cc2ccc3cc[nH]c3c2)c(c1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(sc2CNC(=O)Cc3ccc4cc[nH]c4c3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1sc(CNC(=O)Cc2ccc3cc[nH]c3c2)c(c1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/c1cc(c(s1)CNC(=O)Cc2ccc3cc[nH]c3c2)c4ccccc4)\N

IUPAC InChI

InChI=1S/C22H20N4OS/c23-22(24)19-12-17(15-4-2-1-3-5-15)20(28-19)13-26-21(27)11-14-6-7-16-8-9-25-18(16)10-14/h1-10,12,25H,11,13H2,(H3,23,24)(H,26,27)

IUPAC InChI key

WAEORJJUBJCLDZ-UHFFFAOYSA-N
0HP

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-07

Last modified at

2022-06-17

Status

Released

Obsoleted

Not Assigned