Chemical Components in the PDB

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214 : Summary

Code

214

One-letter code

X

Molecule name

6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinolin-8-yl)phosphonic acid
OpenEye OEToolkits 1.5.0 [[4-[(2R)-2-(benzotriazol-1-yl)-3-[4-(2-methyl-8-phosphono-quinolin-6-yl)phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid

Formula

C38 H32 F2 N4 O6 P2

Formal charge

0

Molecular weight

740.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C
SMILES CACTVS 3.341 Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6
Canonical SMILES CACTVS 3.341 Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6

IUPAC InChI

InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1

IUPAC InChI key

SZXQFEXBARNEFM-DIPNUNPCSA-N
214

wwPDB Information

Atom count

84 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned