Chemical Components in the PDB

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PR1 : Summary

Code

PR1

One-letter code

X

Molecule name

4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3-({(3S)-2-oxo-3-[(thieno[3,2-b]pyridin-2-ylsulfonyl)amino]pyrrolidin-1-yl}methyl)benzenecarboximidamide
OpenEye OEToolkits 1.5.0 4-hydroxy-3-[[(3S)-2-oxo-3-(thieno[4,5-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide

Formula

C19 H19 N5 O4 S2

Formal charge

0

Molecular weight

445.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(Cc1cc(C(=[N@H])N)ccc1O)CCC2NS(=O)(=O)c4sc3cccnc3c4
SMILES CACTVS 3.341 NC(=N)c1ccc(O)c(CN2CC[CH](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1

IUPAC InChI

InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

IUPAC InChI key

PQJGWYQPOHCEDO-ZDUSSCGKSA-N
PR1

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned