Chemical Components in the PDB

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N6I : Summary

Code

N6I

One-letter code

X

Molecule name

(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
OpenEye OEToolkits 2.0.7 4-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]-3-(4-methyl-6-morpholin-4-yl-1~{H}-benzimidazol-2-yl)-1~{H}-pyridin-2-one

Formula

C25 H26 Cl N5 O3

Formal charge

0

Molecular weight

479.959 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1
SMILES CACTVS 3.385 Cc1cc(cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4cccc(c4)Cl)O)N5CCOCC5
Canonical SMILES CACTVS 3.385 Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5

IUPAC InChI

InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1

IUPAC InChI key

ZWVZORIKUNOTCS-OAQYLSRUSA-N
N6I

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-24

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned