Chemical Components in the PDB

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1VT : Summary

Code

1VT

One-letter code

X

Molecule name

N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
OpenEye OEToolkits 1.7.6 4-phenyl-N-(phenylmethyl)-2-[3-[(phenylmethyl)amino]propanoylamino]thiophene-3-carboxamide

Formula

C28 H27 N3 O2 S

Formal charge

0

Molecular weight

469.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4
SMILES CACTVS 3.385 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4
Canonical SMILES CACTVS 3.385 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4

IUPAC InChI

InChI=1S/C28H27N3O2S/c32-25(16-17-29-18-21-10-4-1-5-11-21)31-28-26(24(20-34-28)23-14-8-3-9-15-23)27(33)30-19-22-12-6-2-7-13-22/h1-15,20,29H,16-19H2,(H,30,33)(H,31,32)

IUPAC InChI key

WYXRECOQBJBCCU-UHFFFAOYSA-N
1VT

wwPDB Information

Atom count

61 (34 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

2014-12-19

Status

Released

Obsoleted

Not Assigned