Chemical Components in the PDB

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S35 : Summary

Code

S35

One-letter code

X

Molecule name

(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
OpenEye OEToolkits 1.9.2 (3S)-3-[[5-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-1-(2-fluorophenyl)pyrazol-3-yl]carbonylamino]-3-(2-methylphenyl)propanoic acid

Formula

C26 H30 F N3 O5

Formal charge

0

Molecular weight

483.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3
SMILES CACTVS 3.385 Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](O)C(C)(C)C)n(n2)c3ccccc3F
SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1C(CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C(C)(C)C)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OC[C@@H](C(C)(C)C)O

IUPAC InChI

InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1

IUPAC InChI key

PUJVTKSRQZHCAT-UGKGYDQZSA-N
S35

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned