Chemical Components in the PDB

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EGP : Summary

Code

EGP

One-letter code

X

Molecule name

N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
OpenEye OEToolkits 2.0.6 1-[2-(1~{H}-indol-3-yl)ethyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indol-6-yl]thiourea

Formula

C31 H39 N7 O2 S

Formal charge

0

Molecular weight

573.752 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6

IUPAC InChI

InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)

IUPAC InChI key

KSDJEFBPBCSCLA-UHFFFAOYSA-N
EGP

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-10

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned