Chemical Components in the PDB

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SS8 : Summary

Code

SS8

One-letter code

X

Molecule name

3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(Z)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid
OpenEye OEToolkits 1.7.6 3-[(Z)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid

Formula

C15 H11 N O3

Formal charge

0

Molecular weight

253.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3cc2occ(\C=C/c1ccccc1)c2n3
SMILES CACTVS 3.370 OC(=O)c1[nH]c2c(occ2C=Cc3ccccc3)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C=Cc2coc3c2[nH]c(c3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1[nH]c2c(occ2\C=C/c3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)/C=C\c2coc3c2[nH]c(c3)C(=O)O

IUPAC InChI

InChI=1S/C15H11NO3/c17-15(18)12-8-13-14(16-12)11(9-19-13)7-6-10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/b7-6-

IUPAC InChI key

VJXSERLPOOWZGU-SREVYHEPSA-N
SS8

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-15

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned