Chemical Components in the PDB

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9M3 : Summary

Code

9M3

One-letter code

X

Molecule name

N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-[4-azanyl-6-[(4-morpholin-4-ylcarbonylphenyl)amino]-1,3,5-triazin-2-yl]-2-methyl-phenyl]-4-~{tert}-butyl-benzamide

Formula

C32 H35 N7 O3

Formal charge

0

Molecular weight

565.665 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(C)c(c1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
Canonical SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N

IUPAC InChI

InChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)

IUPAC InChI key

BRQYZNVVGDQNTM-UHFFFAOYSA-N
9M3

wwPDB Information

Atom count

77 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-31

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned