Chemical Components in the PDB

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X5B : Summary

Code

X5B

One-letter code

X

Molecule name

(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{R},5~{S})-1-[2-[4-[2-[(3-chloranyl-5-pyridazin-3-yl-phenyl)amino]ethyl]phenyl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Formula

C26 H31 Cl N4 O4

Formal charge

0

Molecular weight

499.002 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(c1)NCCc1ccc(CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4CC(C(C(C4CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O

IUPAC InChI

InChI=1S/C26H31ClN4O4/c27-20-12-19(22-2-1-9-29-30-22)13-21(14-20)28-10-7-17-3-5-18(6-4-17)8-11-31-15-24(33)26(35)25(34)23(31)16-32/h1-6,9,12-14,23-26,28,32-35H,7-8,10-11,15-16H2/t23-,24+,25-,26-/m1/s1

IUPAC InChI key

OCKWGRBGNLPCDQ-XDZVQPMWSA-N
X5B

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-27

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned