Chemical Components in the PDB

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3JV : Summary

Code

3JV

One-letter code

X

Molecule name

(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits 1.9.2 (2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[3-methyl-4-(1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Formula

C22 H29 N3 O3 S

Formal charge

0

Molecular weight

415.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C
SMILES CACTVS 3.385 Cc1cc(CNC(=O)[CH]2C[CH](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1c2cncs2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O
Canonical SMILES CACTVS 3.385 Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1c2cncs2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O

IUPAC InChI

InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1

IUPAC InChI key

QBAUKFDDQIMOAJ-AEFFLSMTSA-N
3JV

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned