Chemical Components in the PDB

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M9J : Summary

Code

M9J

One-letter code

X

Molecule name

N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine
OpenEye OEToolkits 2.0.7 ~{N}-(cyclobutylmethyl)-3-[5-(1-pyrrolidin-1-ylcyclohexyl)-2-[1-[[(2~{S})-pyrrolidin-2-yl]methyl]indol-5-yl]-1,3-thiazol-4-yl]prop-2-yn-1-amine

Formula

C34 H45 N5 S

Formal charge

0

Molecular weight

555.82 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CCCC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c5cc6)CC7CCCN7
SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[CH]7CCCN7)ccc6c5
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7
Canonical SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7

IUPAC InChI

InChI=1S/C34H45N5S/c1-2-16-34(17-3-1,39-20-4-5-21-39)32-30(12-8-18-35-24-26-9-6-10-26)37-33(40-32)28-13-14-31-27(23-28)15-22-38(31)25-29-11-7-19-36-29/h13-15,22-23,26,29,35-36H,1-7,9-11,16-21,24-25H2/t29-/m0/s1

IUPAC InChI key

FHCOGWJRKLTMNQ-LJAQVGFWSA-N
M9J

wwPDB Information

Atom count

85 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-28

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned