Chemical Components in the PDB

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PPB : Summary

Code

PPB

One-letter code

X

Molecule name

1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID

Synonyms

(D)PHE-PRO-BOROPHE(M-CN)

Systematic names

ProgramVersionName
ACDLabs 10.04 D-phenylalanyl-N-[(1R)-2-(3-cyanophenyl)-1-(dihydroxyboranyl)ethyl]-L-prolinamide
OpenEye OEToolkits 1.5.0 [(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-2-(3-cyanophenyl)ethyl]boronic acid

Formula

C23 H27 B N4 O4

Formal charge

0

Molecular weight

434.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES CACTVS 3.341 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3cccc(c3)C#N)B(O)O
SMILES OpenEye OEToolkits 1.5.0 B(C(Cc1cccc(c1)C#N)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)(O)O
Canonical SMILES CACTVS 3.341 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C#N)B(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](Cc1cccc(c1)C#N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)(O)O

IUPAC InChI

InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1

IUPAC InChI key

UFOIPTZMXQILSG-HKBOAZHASA-N
PPB

wwPDB Information

Atom count

59 (32 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