Chemical Components in the PDB

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0LG : Summary

Code

0LG

One-letter code

X

Molecule name

N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[(4S,6E,11S)-2,13-bis(oxidanylidene)-11-[(1R)-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-4-phenyl-9-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),6,14(18),15-tetraen-16-yl]-N-methyl-methanesulfonamide

Formula

C35 H44 N4 O6 S

Formal charge

0

Molecular weight

648.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1cc3cc(c1)C(=O)NC(COCC=CCC(c2ccccc2)NC3=O)C(O)CNCc4cccc(c4)C(C)C)C)C
SMILES CACTVS 3.370 CC(C)c1cccc(CNC[CH](O)[CH]2COCC=CC[CH](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O)=O)c4ccccc4)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1cccc(c1)CNCC(C2COCC=CCC(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4)O
Canonical SMILES CACTVS 3.370 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)[S](C)(=O)=O)c4ccccc4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)c1cccc(c1)CNC[C@H]([C@@H]2COC/C=C/C[C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N2)c4ccccc4)O

IUPAC InChI

InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1

IUPAC InChI key

XYJDOUBLYLOJJL-YNYOQIOBSA-N
0LG

wwPDB Information

Atom count

90 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-14

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned