Chemical Components in the PDB

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UCB : Summary

Code

UCB

One-letter code

X

Molecule name

1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM

Synonyms

UCB35625

Systematic names

ProgramVersionName
ACDLabs 10.04 trans-1-(cycloheptylmethyl)-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium
OpenEye OEToolkits 1.5.0 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethyl-piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide

Formula

C29 H37 Cl2 N2 O2

Formal charge

1

Molecular weight

516.522 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc5cc2c(Oc1ccc(Cl)cc1C2C(=O)NC4CC[N+](CC)(CC3CCCCCC3)CC4)cc5
SMILES CACTVS 3.341 CC[N+]1(CC[CH](CC1)NC(=O)[CH]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
SMILES OpenEye OEToolkits 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5
Canonical SMILES CACTVS 3.341 CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5

IUPAC InChI

InChI=1S/C29H36Cl2N2O2/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1/t23-,33-

IUPAC InChI key

ZTXGBIXSMSZDOC-ZOKJZWPRSA-O
UCB

wwPDB Information

Atom count

72 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned