Chemical Components in the PDB

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0W2 : Summary

Code

0W2

One-letter code

X

Molecule name

1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea
OpenEye OEToolkits 1.7.6 1-(2-adamantyl)-3-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxidanylidene-propan-2-yl]urea

Formula

C29 H34 Cl F N4 O2

Formal charge

0

Molecular weight

525.057 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3N(c1c(F)cccc1)C(c2ccccc2Cl)CC3)C(NC(=O)NC6C4CC5CC(C4)CC6C5)C
SMILES CACTVS 3.370 C[CH](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[CH](N4c5ccccc5F)c6ccccc6Cl
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)N1CCC(N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[C@@H](N4c5ccccc5F)c6ccccc6Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N1CC[C@@H](N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6

IUPAC InChI

InChI=1S/C29H34ClFN4O2/c1-17(32-29(37)33-27-20-13-18-12-19(15-20)16-21(27)14-18)28(36)34-11-10-25(22-6-2-3-7-23(22)30)35(34)26-9-5-4-8-24(26)31/h2-9,17-21,25,27H,10-16H2,1H3,(H2,32,33,37)/t17-,18-,19+,20-,21+,25+,27-/m0/s1

IUPAC InChI key

LXBLKHIMAYSNHU-XIQYYDOXSA-N
0W2

wwPDB Information

Atom count

71 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-17

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned