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Summary Geometry Related PDB entries

LTO

Summary

Name:	(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide
Formula:	C18 H23 N3 O2
Formal charge:	0
Formula weight:	313.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide
OpenEye OEToolkits	2.0.7	(~{E})-3-[1-[2-(1~{H}-indol-3-yl)ethyl]piperidin-4-yl]-~{N}-oxidanyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ONC(=O)/C=C/C1CCN(CCc2c[NH]c3ccccc23)CC1
InChI	InChI	1.03	InChI=1S/C18H23N3O2/c22-18(20-23)6-5-14-7-10-21(11-8-14)12-9-15-13-19-17-4-2-1-3-16(15)17/h1-6,13-14,19,23H,7-12H2,(H,20,22)/b6-5+
InChIKey	InChI	1.03	ULPMTANVOCUWOD-AATRIKPKSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)\C=C\C1CCN(CC1)CCc2c[nH]c3ccccc23
SMILES	CACTVS	3.385	ONC(=O)C=CC1CCN(CC1)CCc2c[nH]c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCN3CCC(CC3)/C=C/C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCN3CCC(CC3)C=CC(=O)NO

223532

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