Chemical Components in the PDB

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FI0 : Summary

Code

FI0

One-letter code

X

Molecule name

(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol
OpenEye OEToolkits 1.7.2 (2R,3S)-3-azanyl-1-[[(2S)-2-methylbutyl]amino]-4-phenyl-butan-2-ol

Formula

C15 H26 N2 O

Formal charge

0

Molecular weight

250.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(N)Cc1ccccc1)CNCC(C)CC
SMILES CACTVS 3.370 CC[CH](C)CNC[CH](O)[CH](N)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.2 CCC(C)CNCC(C(Cc1ccccc1)N)O
Canonical SMILES CACTVS 3.370 CC[C@H](C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.2 CC[C@H](C)CNC[C@H]([C@H](Cc1ccccc1)N)O

IUPAC InChI

InChI=1S/C15H26N2O/c1-3-12(2)10-17-11-15(18)14(16)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,3,9-11,16H2,1-2H3/t12-,14-,15+/m0/s1

IUPAC InChI key

BCCHGVZYNCKDJB-AEGPPILISA-N
FI0

wwPDB Information

Atom count

44 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-06

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned