Chemical Components in the PDB

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NZL : Summary

Code

NZL

One-letter code

X

Molecule name

5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-({(1S,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C24 H28 N2 O5

Formal charge

0

Molecular weight

424.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCCN
SMILES CACTVS 3.385 NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN
Canonical SMILES CACTVS 3.385 NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C[C@@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN

IUPAC InChI

InChI=1S/C24H28N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,18-19H,1-2,5,8,11-14,25H2,(H,26,27)(H,28,29)/t18-,19-/m0/s1

IUPAC InChI key

SSXWUTMSZZTPIE-OALUTQOASA-N
NZL

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-25

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned