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Summary Geometry Related PDB entries

I1H

Summary

Name:	3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE
Formula:	C27 H29 Cl2 N3 O3
Formal charge:	0
Formula weight:	514.443 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
OpenEye OEToolkits	1.5.0	3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(c(Cl)c1)CCOc2c(OC)ccc(c2)C(=O)NCC4CCN(c3ccncc3)CC4
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4
SMILES	CACTVS	3.341	COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4
InChI	InChI	1.03	InChI=1S/C27H29Cl2N3O3/c1-34-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)
InChIKey	InChI	1.03	UVSAHJWEJXWVGO-UHFFFAOYSA-N

218853

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