Chemical Components in the PDB

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1VS : Summary

Code

1VS

One-letter code

X

Molecule name

N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
OpenEye OEToolkits 1.7.6 N-ethyl-2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-thiophene-3-carboxamide

Formula

C25 H26 N4 O2 S

Formal charge

0

Molecular weight

446.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4
SMILES CACTVS 3.385 CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4

IUPAC InChI

InChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30)

IUPAC InChI key

HRASOFWPPHBISO-UHFFFAOYSA-N
1VS

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-24

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned