Chemical Components in the PDB

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469 : Summary

Code

469

One-letter code

X

Molecule name

2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
OpenEye OEToolkits 1.5.0 2-[6-chloro-5-[(2R,4R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl]carbonyl-1-methyl-indol-3-yl]-N,N-dimethyl-2-oxo-ethanamide

Formula

C27 H30 Cl F N4 O3

Formal charge

0

Molecular weight

513.004 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)C(=O)c2c1cc(c(Cl)cc1n(c2)C)C(=O)N4CC(N(Cc3ccc(F)cc3)CC4C)C
SMILES CACTVS 3.341 C[CH]1CN([CH](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1CN(C(CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F
Canonical SMILES CACTVS 3.341 C[C@H]1CN([C@H](C)CN1Cc2ccc(F)cc2)C(=O)c3cc4c(cc3Cl)n(C)cc4C(=O)C(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[N@]([C@H](CN1C(=O)c2cc3c(cc2Cl)n(cc3C(=O)C(=O)N(C)C)C)C)Cc4ccc(cc4)F

IUPAC InChI

InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1

IUPAC InChI key

ZMELOYOKMZBMRB-DLBZAZTESA-N
469

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned