Chemical Components in the PDB

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0L0 : Summary

Code

0L0

One-letter code

X

Molecule name

(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [4-[[[7-methoxy-1-oxidanyl-2-oxidanylidene-6-(phenylmethyl)quinolin-3-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Formula

C25 H26 N3 O8 P

Formal charge

0

Molecular weight

527.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C
SMILES CACTVS 3.370 COc1cc2N(O)C(=O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O)O)OC)Cc4ccccc4)O
Canonical SMILES CACTVS 3.370 COc1cc2N(O)C(=O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O)O)OC)Cc4ccccc4)O

IUPAC InChI

InChI=1S/C25H26N3O8P/c1-15-24(29)20(19(12-26-15)14-36-37(32,33)34)13-27-21-10-17-9-18(8-16-6-4-3-5-7-16)23(35-2)11-22(17)28(31)25(21)30/h3-7,9-12,27,29,31H,8,13-14H2,1-2H3,(H2,32,33,34)

IUPAC InChI key

XUOFFKSMLSNCMV-UHFFFAOYSA-N
0L0

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2012-11-02

Status

Released

Obsoleted

Not Assigned