Chemical Components in the PDB

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213 : Summary

Code

213

One-letter code

X

Molecule name

4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid
OpenEye OEToolkits 1.5.0 [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenyl-3-[4-(3-phosphonophenyl)phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid

Formula

C34 H29 F2 N3 O6 P2

Formal charge

0

Molecular weight

675.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O
SMILES CACTVS 3.341 O[P](O)(=O)c1cccc(c1)c2ccc(C[C](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
Canonical SMILES CACTVS 3.341 O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@@](Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5

IUPAC InChI

InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1

IUPAC InChI key

DIRCLNUEXQQLRT-MGBGTMOVSA-N
213

wwPDB Information

Atom count

76 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned