Chemical Components in the PDB

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HP0 : Summary

Code

HP0

One-letter code

X

Molecule name

(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid
OpenEye OEToolkits 1.7.0 (2S,3S,4aS,8aS)-2-[(2R,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

Formula

C20 H30 N2 O3

Formal charge

0

Molecular weight

346.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1N(CC2CCCCC2C1)CC(O)C(N)Cc3ccccc3
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[CH](O)CN2C[CH]3CCCC[CH]3C[CH]2C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1ccccc1)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O)O)N

IUPAC InChI

InChI=1S/C20H30N2O3/c21-17(10-14-6-2-1-3-7-14)19(23)13-22-12-16-9-5-4-8-15(16)11-18(22)20(24)25/h1-3,6-7,15-19,23H,4-5,8-13,21H2,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1

IUPAC InChI key

HQTYAKTTZLHJLL-XCDZQEORSA-N

Is part of

ROC
HP0

wwPDB Information

Atom count

55 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned