Chemical Components in the PDB

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1VL : Summary

Code

1VL

One-letter code

X

Molecule name

(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.7.6 (3S)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3-oxidanyl-3H-indol-2-one

Formula

C21 H23 N3 O4

Formal charge

0

Molecular weight

381.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5c4
SMILES CACTVS 3.385 O[CH]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O
Canonical SMILES CACTVS 3.385 O[C@@H]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[C@@H](C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O

IUPAC InChI

InChI=1S/C21H23N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,20,25H,7-10,12-14H2/t20-/m0/s1

IUPAC InChI key

DHRNQNFHGGYALM-FQEVSTJZSA-N
1VL

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-20

Last modified at

2014-04-11

Status

Released

Obsoleted

Not Assigned