Chemical Components in the PDB

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4ZX : Summary

Code

4ZX

One-letter code

X

Molecule name

6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

Formula

C28 H34 Cl N5 O4 S

Formal charge

0

Molecular weight

572.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc2NC(=O)Cc2cc1C(=O)N[CH]3C[CH]4CC[CH](C3)N4[S](=O)(=O)N5CC[CH](CC5)NCc6ccccc6
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3C4CCC3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6
Canonical SMILES CACTVS 3.385 Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4[S](=O)(=O)N5CC[C@H](CC5)NCc6ccccc6
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3[C@@H]4CC[C@H]3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6

IUPAC InChI

InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-

IUPAC InChI key

SSDPURPCLGSTBN-NUNAXRQHSA-N
4ZX

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-02

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned