Chemical Components in the PDB

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SSR : Summary

Code

SSR

One-letter code

X

Molecule name

2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl](piperazin-1-yl)methanone
OpenEye OEToolkits 1.7.0 [2-[(3-fluoro-2-methyl-phenyl)methyl]-5-hydroxy-4-methyl-1-phenyl-indol-3-yl]-piperazin-1-yl-methanone

Formula

C28 H28 F N3 O2

Formal charge

0

Molecular weight

457.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5
SMILES CACTVS 3.370 Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5
Canonical SMILES CACTVS 3.370 Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5

IUPAC InChI

InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3

IUPAC InChI key

LWFGTVRNQYOUHL-UHFFFAOYSA-N
SSR

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned