Chemical Components in the PDB

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9B5 : Summary

Code

9B5

One-letter code

X

Molecule name

(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Formula

C21 H26 N4 O4 S

Formal charge

0

Molecular weight

430.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C)NC(=O)C)O
Canonical SMILES CACTVS 3.385 C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C)NC(=O)C)O

IUPAC InChI

InChI=1S/C21H26N4O4S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1

IUPAC InChI key

JKHAXURJIZDRKK-VHSSKADRSA-N
9B5

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-05

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned