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Summary Geometry Related PDB entries

XMK

Summary

Name:	1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
Formula:	C23 H29 Cl N4 O2 S
Formal charge:	0
Formula weight:	461.02 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
OpenEye OEToolkits	1.5.0	1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc2)CC3)CC4
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
SMILES	CACTVS	3.341	Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1\C=C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
InChI	InChI	1.03	InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChIKey	InChI	1.03	ZOSSOFIFNGGDKG-GIJQJNRQSA-N

222415

PDB entries from 2024-07-10

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