Chemical Components in the PDB

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1VW : Summary

Code

1VW

One-letter code

X

Molecule name

2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.7.6 2-[[(1S)-2-[(1R,2S)-2-(1H-1,2,3,4-tetrazol-5-yl)cyclohexyl]carbonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

Formula

C26 H26 N6 O3

Formal charge

0

Molecular weight

470.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4
SMILES CACTVS 3.385 O=C([CH]1CCCC[CH]1c2[nH]nnn2)N3CCc4ccccc4[CH]3CN5C(=O)c6ccccc6C5=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5c6[nH]nnn6
Canonical SMILES CACTVS 3.385 O=C([C@@H]1CCCC[C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C(=O)c6ccccc6C5=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5c6[nH]nnn6

IUPAC InChI

InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1

IUPAC InChI key

ADUCXORFAZLUAN-NNMXDRDESA-N
1VW

wwPDB Information

Atom count

61 (35 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

2014-02-14

Status

Released

Obsoleted

Not Assigned