Chemical Components in the PDB

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1D5 : Summary

Code

1D5

One-letter code

X

Molecule name

(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
OpenEye OEToolkits 1.7.6 2-[4-[(2R)-2-(4-bromanylthiophen-2-yl)-3-(5-chloranylthiophen-2-yl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid

Formula

C21 H13 Br Cl N O5 S2

Formal charge

0

Molecular weight

538.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4sc(Cl)cc4
SMILES CACTVS 3.370 OC(=O)Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CC(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
Canonical SMILES CACTVS 3.370 OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CC(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br

IUPAC InChI

InChI=1S/C21H13BrClNO5S2/c22-11-8-14(30-9-11)18-17(19(27)13-5-6-15(23)31-13)20(28)21(29)24(18)12-3-1-10(2-4-12)7-16(25)26/h1-6,8-9,18,28H,7H2,(H,25,26)/t18-/m0/s1

IUPAC InChI key

ZEPDKZCYASACCD-SFHVURJKSA-N
1D5

wwPDB Information

Atom count

44 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-11

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned