Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BB2 : Summary

Code

BB2

One-letter code

X

Molecule name

ACTINONIN

Synonyms

2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide
OpenEye OEToolkits 1.5.0 (2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]-2-pentyl-butanediamide

Formula

C19 H35 N3 O5

Formal charge

0

Molecular weight

385.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
SMILES CACTVS 3.341 CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
Canonical SMILES CACTVS 3.341 CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO

IUPAC InChI

InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

IUPAC InChI key

XJLATMLVMSFZBN-VYDXJSESSA-N
BB2

wwPDB Information

Atom count

62 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-10-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned