Chemical Components in the PDB

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BDU : Summary

Code

BDU

One-letter code

X

Molecule name

ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 5-(acetylamino)-9-[(biphenyl-4-ylcarbonyl)amino]-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0 (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylphenyl)carbonylamino]propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid

Formula

C25 H30 N2 O9

Formal charge

0

Molecular weight

502.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ccc(c1ccccc1)cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C
SMILES CACTVS 3.341 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O
Canonical SMILES CACTVS 3.341 CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O

IUPAC InChI

InChI=1S/C25H30N2O9/c1-14(28)27-20-18(29)12-25(35-2,24(33)34)36-22(20)21(31)19(30)13-26-23(32)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-22,29-31H,12-13H2,1-2H3,(H,26,32)(H,27,28)(H,33,34)/t18-,19+,20+,21+,22+,25+/m0/s1

IUPAC InChI key

WBWCOQWBSRYCDR-TUTCKEIYSA-N
BDU

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned