Chemical Components in the PDB

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44I : Summary

Code

44I

One-letter code

X

Molecule name

6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
OpenEye OEToolkits 1.9.2 6-chloranyl-N-[(3S)-1-[(2S)-1-[(1S,5R)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]naphthalene-2-sulfonamide

Formula

C27 H36 Cl N5 O4 S

Formal charge

0

Molecular weight

562.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CC5CC(C4)CN(C5)CCNC)C
SMILES CACTVS 3.385 CNCCN1C[CH]2C[CH](C1)CN(C2)C(=O)[CH](C)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)N1CC2CC(C1)CN(C2)CCNC)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl
Canonical SMILES CACTVS 3.385 CNCCN1C[C@@H]2C[C@H](C1)CN(C2)C(=O)[C@H](C)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN(C2)CCNC)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl

IUPAC InChI

InChI=1S/C27H36ClN5O4S/c1-18(26(34)32-16-19-11-20(17-32)15-31(14-19)10-8-29-2)33-9-7-25(27(33)35)30-38(36,37)24-6-4-21-12-23(28)5-3-22(21)13-24/h3-6,12-13,18-20,25,29-30H,7-11,14-17H2,1-2H3/t18-,19-,20+,25-/m0/s1

IUPAC InChI key

NSTQUPKYMBYQSS-KSYXXAMZSA-N
44I

wwPDB Information

Atom count

74 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned