Chemical Components in the PDB

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5BC : Summary

Code

5BC

One-letter code

X

Molecule name

(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
OpenEye OEToolkits 1.7.0 2-[5-[3-[4-(4-phenylphenyl)carbonyl-2-propyl-phenoxy]propoxy]indol-1-yl]ethanoic acid

Formula

C35 H33 N O5

Formal charge

0

Molecular weight

547.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(c1ccccc1)cc2)c5ccc(OCCCOc3cc4c(cc3)n(cc4)CC(=O)O)c(c5)CCC
SMILES CACTVS 3.370 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.7.0 CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.370 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C35H33NO5/c1-2-7-29-22-30(35(39)27-12-10-26(11-13-27)25-8-4-3-5-9-25)14-17-33(29)41-21-6-20-40-31-15-16-32-28(23-31)18-19-36(32)24-34(37)38/h3-5,8-19,22-23H,2,6-7,20-21,24H2,1H3,(H,37,38)

IUPAC InChI key

KDJDNXXKJABUHE-UHFFFAOYSA-N
5BC

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-02

Last modified at

2011-06-24

Status

Released

Obsoleted

Not Assigned