Chemical Components in the PDB

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0UV : Summary

Code

0UV

One-letter code

X

Molecule name

4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
OpenEye OEToolkits 1.7.6 (NE)-4-fluoranyl-N-[5-[[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]methyl]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-1H-benzimidazol-2-ylidene]benzamide

Formula

C33 H44 F N5 O3

Formal charge

0

Molecular weight

577.733 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(C)C
SMILES CACTVS 3.370 CC(C)NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[CH](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
SMILES OpenEye OEToolkits 1.7.6 CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O
Canonical SMILES CACTVS 3.370 CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc(CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)NC(=O)C1CCC(CC1)N\2c3cc(ccc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O

IUPAC InChI

InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+

IUPAC InChI key

WSTUJEXAPHIEIM-FEGDYQJNSA-N
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wwPDB Information

Atom count

86 (42 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

2012-07-06

Status

Released

Obsoleted

Not Assigned