Chemical Components in the PDB

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34J : Summary

Code

34J

One-letter code

X

Molecule name

(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
OpenEye OEToolkits 1.9.2 (2S)-3-(4-azanyl-3-nitro-phenyl)-2-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl]propanoic acid

Formula

C18 H15 Cl2 N5 O4 S

Formal charge

0

Molecular weight

468.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
SMILES CACTVS 3.385 Nc1ccc(C[CH](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N
Canonical SMILES CACTVS 3.385 Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N

IUPAC InChI

InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1

IUPAC InChI key

XPSGVIWZSZWGCS-AWEZNQCLSA-N
34J

wwPDB Information

Atom count

45 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned