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Summary Geometry Related PDB entries

XMF

Summary

Name:	4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Formula:	C26 H29 Cl N4 O4 S
Formal charge:	0
Formula weight:	529.051 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl}piperazin-2-one
OpenEye OEToolkits	1.5.0	(4R)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-yl-piperidin-4-yl]methyl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN(c4ccncc4)CC5)CO
SMILES_CANONICAL	CACTVS	3.341	OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
SMILES	CACTVS	3.341	OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)CO
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)CO
InChI	InChI	1.03	InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(33)17-31)18-26(19-32)7-11-29(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,32H,7-8,11-14,17-19H2
InChIKey	InChI	1.03	ZRGAURKJCJQBQS-UHFFFAOYSA-N

218853

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