Chemical Components in the PDB

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ABB : Summary

Code

ABB

One-letter code

X

Molecule name

(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-1-acetyl-N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxo-pentan-2-yl]-1-ethanoyl-4-hydroxy-pyrrolidine-2-carboxamide

Formula

C20 H26 N6 O4 S

Formal charge

0

Molecular weight

446.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C
SMILES CACTVS 3.341 CC(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)C(=O)c2sc3ccccc3n2
SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1CC(CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O
Canonical SMILES CACTVS 3.341 CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O

IUPAC InChI

InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1

IUPAC InChI key

VXDAVYUFYPFGDX-SNPRPXQTSA-N
ABB

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned