Chemical Components in the PDB

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M6M : Summary

Code

M6M

One-letter code

X

Molecule name

N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-[[(2~{S})-1-[[2,4-bis(fluoranyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-4-[(2~{S})-2-methylpiperidin-1-yl]-1,4-bis(oxidanylidene)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

Formula

C25 H31 F2 N5 O5

Formal charge

0

Molecular weight

519.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N3C(C)CCCC3)=O)C
SMILES CACTVS 3.385 C[CH]1CCCCN1C(=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)C(=O)NCc3ccc(F)cc3F
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(no1)C(=O)NC(CC(=O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F)F
Canonical SMILES CACTVS 3.385 C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc3ccc(cc3F)F

IUPAC InChI

InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1

IUPAC InChI key

XOTJQAONWIKZEB-UVFQYZLESA-N

Has sub-components

 02J , M64 , ALA , M5Y
M6M

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-26

Last modified at

2019-10-04

Status

Released

Obsoleted

Not Assigned