Chemical Components in the PDB

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F8J : Summary

Code

F8J

One-letter code

X

Molecule name

2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
OpenEye OEToolkits 2.0.6 2-[6-[2-(1~{H}-indol-3-yl)ethylcarbamothioylamino]-3-[(4-methylpiperazin-1-yl)methyl]indol-1-yl]-~{N}-propan-2-yl-ethanamide

Formula

C30 H39 N7 O S

Formal charge

0

Molecular weight

545.742 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
SMILES CACTVS 3.385 CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13
SMILES OpenEye OEToolkits 2.0.6 CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C

IUPAC InChI

InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)

IUPAC InChI key

DCSGGGDRUYCRAM-UHFFFAOYSA-N
F8J

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-15

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned