Chemical Components in the PDB

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8MX : Summary

Code

8MX

One-letter code

X

Molecule name

1-cyclopropyl-6-fluoro-8-methyl-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopropyl-6-fluoro-8-methyl-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.9.2 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoranyl-8-methyl-4-oxidanylidene-quinoline-3-carboxylic acid

Formula

C21 H24 F N3 O3

Formal charge

0

Molecular weight

385.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(c(cc2c1N(C=C(C2=O)C(O)=O)C3CC3)F)N4CC5C(C4)CCCN5
SMILES CACTVS 3.385 Cc1c(N2C[CH]3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1c2c(cc(c1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O

IUPAC InChI

InChI=1S/C21H24FN3O3/c1-11-18-14(20(26)15(21(27)28)9-25(18)13-4-5-13)7-16(22)19(11)24-8-12-3-2-6-23-17(12)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/t12-,17+/m0/s1

IUPAC InChI key

LBIDHBYCTAZWKZ-YVEFUNNKSA-N
8MX

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-04

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned