Chemical Components in the PDB

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4RX : Summary

Code

4RX

One-letter code

X

Molecule name

N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide

Formula

C17 H20 Cl N3 O2 S

Formal charge

0

Molecular weight

365.878 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4
SMILES CACTVS 3.385 NC1=N[C]23CC[CH](C[CH]2[CH](COC3)S1)NC(=O)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC(C3C2)SC(=N4)N
Canonical SMILES CACTVS 3.385 NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@H]([C@H]3C2)SC(=N4)N

IUPAC InChI

InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1

IUPAC InChI key

SLYXQQNGVHPIRQ-CFAJVAMVSA-N
4RX

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-15

Last modified at

2015-06-05

Status

Released

Obsoleted

Not Assigned