Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

902 : Summary

Code

902

One-letter code

X

Molecule name

{[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {[5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy}acetic acid
OpenEye OEToolkits 1.5.0 2-[4-bromo-5-[3-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]phenyl]-2-(2H-1,2,3,4-tetrazol-5-yl)thiophen-3-yl]oxyethanoic acid

Formula

C25 H25 Br N6 O5 S2

Formal charge

0

Molecular weight

633.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)c3nnnn3)CC4)Cc5ccccc5
SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br
Canonical SMILES CACTVS 3.341 OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br

IUPAC InChI

InChI=1S/C25H25BrN6O5S2/c26-21-22(37-14-20(33)34)24(25-28-30-31-29-25)38-23(21)17-7-4-8-19(13-17)27-18-9-11-32(12-10-18)39(35,36)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,33,34)(H,28,29,30,31)

IUPAC InChI key

XUNHAAXAXQCMHA-UHFFFAOYSA-N
902

wwPDB Information

Atom count

64 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned