Chemical Components in the PDB

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LXL : Summary

Code

LXL

One-letter code

X

Molecule name

1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea

Synonyms

Lexibulin

Systematic names

ProgramVersionName
ACDLabs 12.01 1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea
OpenEye OEToolkits 1.9.2 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea

Formula

C24 H30 N6 O2

Formal charge

0

Molecular weight

434.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNC(=O)Nc1ccc(cc1OC)c2ncc(C)c(n2)NC(CCC)c3cnccc3
SMILES CACTVS 3.385 CCC[CH](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
SMILES OpenEye OEToolkits 1.9.2 CCCC(c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
Canonical SMILES CACTVS 3.385 CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC[C@@H](c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C

IUPAC InChI

InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1

IUPAC InChI key

MTJHLONVHHPNSI-IBGZPJMESA-N
LXL

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned