Chemical Components in the PDB

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EE7 : Summary

Code

EE7

One-letter code

X

Molecule name

1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
OpenEye OEToolkits 2.0.6 1-[2-[4-(2-fluoranylethanoyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

Formula

C32 H36 F4 N8 O S

Formal charge

0

Molecular weight

656.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F
SMILES CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F

IUPAC InChI

InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40)

IUPAC InChI key

LEXHBKLOMBAPDX-UHFFFAOYSA-N
EE7

wwPDB Information

Atom count

82 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-03

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned