Chemical Components in the PDB

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MRV : Summary

Code

MRV

One-letter code

X

Molecule name

4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
OpenEye OEToolkits 1.7.6 4,4-bis(fluoranyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide

Formula

C29 H41 F2 N5 O

Formal charge

0

Molecular weight

513.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5
SMILES CACTVS 3.385 CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C

IUPAC InChI

InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1

IUPAC InChI key

GSNHKUDZZFZSJB-QYOOZWMWSA-N
MRV

wwPDB Information

Atom count

78 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-05

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned