Chemical Components in the PDB

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909 : Summary

Code

909

One-letter code

X

Molecule name

N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide

Formula

C27 H30 N6 O2

Formal charge

0

Molecular weight

470.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C

IUPAC InChI

InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31)

IUPAC InChI key

LLOIMHBHMFEZKV-UHFFFAOYSA-N
909

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-06

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned