Chemical Components in the PDB

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1BH : Summary

Code

1BH

One-letter code

X

Molecule name

N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-propan-2-yl]carbamate

Formula

C26 H33 N3 O5

Formal charge

0

Molecular weight

467.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
SMILES CACTVS 3.341 C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](C)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3)O

IUPAC InChI

InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1

IUPAC InChI key

MACLRJNEKXUAJK-YDLSIGKMSA-N
1BH

wwPDB Information

Atom count

67 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

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