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Summary Geometry Related PDB entries

HVM

Summary

Name:	(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:	C24 H30 N4 O2
Formal charge:	0
Formula weight:	406.521 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
OpenEye OEToolkits	2.0.6	(~{E})-~{N}-[4-[1-(3-aminophenyl)carbonylpiperidin-4-yl]butyl]-3-pyridin-3-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CNC([C@H]=[C@H]c1cnccc1)=O)CCC2CCN(CC2)C(c3cccc(c3)N)=O
InChI	InChI	1.03	InChI=1S/C24H30N4O2/c25-22-8-3-7-21(17-22)24(30)28-15-11-19(12-16-28)5-1-2-14-27-23(29)10-9-20-6-4-13-26-18-20/h3-4,6-10,13,17-19H,1-2,5,11-12,14-16,25H2,(H,27,29)/b10-9+
InChIKey	InChI	1.03	JLAJCUOAEWKJJS-MDZDMXLPSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(c1)C(=O)N2CCC(CCCCNC(=O)\C=C\c3cccnc3)CC2
SMILES	CACTVS	3.385	Nc1cccc(c1)C(=O)N2CCC(CCCCNC(=O)C=Cc3cccnc3)CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)/C=C/c3cccnc3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)N)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3

222415

PDB entries from 2024-07-10

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