Chemical Components in the PDB

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LX0 : Summary

Code

LX0

One-letter code

X

Molecule name

4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

Formula

C24 H24 N6 O2

Formal charge

0

Molecular weight

428.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc4ccc(c1nc(nc(n1)NC(c3cc2ccccc2cc3)C)N)cc4
SMILES CACTVS 3.341 C[CH](Nc1nc(N)nc(n1)c2ccc(C[CH](N)C(O)=O)cc2)c3ccc4ccccc4c3
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 C[C@@H](Nc1nc(N)nc(n1)c2ccc(C[C@H](N)C(O)=O)cc2)c3ccc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20+/m1/s1

IUPAC InChI key

UXYOCRLZKBFANG-VLIAUNLRSA-N
LX0

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned