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AZL : Summary

Code

AZL

One-letter code

X

Molecule name

1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl {(2R)-1-[(2S)-2-{[2-(4-aminobutyl)hydrazinyl]carbonyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}carbamate (non-preferred name)
OpenEye OEToolkits 1.7.0 ethyl N-[(2R)-1-[(2S)-2-[(4-azanylbutylamino)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenyl-propan-2-yl]carbamate

Formula

C21 H33 N5 O4

Formal charge

0

Molecular weight

419.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NNCCCCN)C2N(C(=O)C(NC(=O)OCC)Cc1ccccc1)CCC2
SMILES CACTVS 3.370 CCOC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NNCCCCN
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NNCCCCN
Canonical SMILES CACTVS 3.370 CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NNCCCCN
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NNCCCCN

IUPAC InChI

InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1

IUPAC InChI key

AEHSFPPTWRQOFS-MSOLQXFVSA-N

Has sub-components

 01F , 01H
AZL

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned