Chemical Components in the PDB

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AHS : Summary

Code

AHS

One-letter code

X

Molecule name

(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamic acid
OpenEye OEToolkits 1.7.0 [(2S,3S)-3-azanyl-4-cyclohexyl-2-hydroxy-butyl]-(2-methylpropyl)carbamic acid

Formula

C15 H30 N2 O3

Formal charge

0

Molecular weight

286.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)N(CC(C)C)CC(O)C(N)CC1CCCCC1
SMILES CACTVS 3.370 CC(C)CN(C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CN(CC(C(CC1CCCCC1)N)O)C(=O)O
Canonical SMILES CACTVS 3.370 CC(C)CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)CN(C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O

IUPAC InChI

InChI=1S/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/t13-,14-/m0/s1

IUPAC InChI key

AXBVZKHUXGSFMA-KBPBESRZSA-N
AHS

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

Yes

Standard parent

UNK

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned