Chemical Components in the PDB

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TG0 : Summary

Code

TG0

One-letter code

X

Molecule name

(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Systematic names

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

Formula

C24 H26 N4 O3 S

Formal charge

0

Molecular weight

450.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)c4cccc(N)c4C)cc2
SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1N)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O
Canonical SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4cccc(N)c4C)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O

IUPAC InChI

InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1

IUPAC InChI key

AFUSGLDYQSDIEU-NQIIRXRSSA-N
TG0

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned