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Summary Geometry Related PDB entries

R4R

Summary

Name:	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
Formula:	C24 H27 N3 O2
Formal charge:	0
Formula weight:	389.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde
OpenEye OEToolkits	2.0.7	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)indole-3-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
InChI	InChI	1.03	InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
InChIKey	InChI	1.03	UKTLOAMGFGATOJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4CCN(C)CC4
SMILES	CACTVS	3.385	CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C(=O)n1cc(c2c1cccc2c3ccc(cc3)N4CCN(CC4)C)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(=O)n1cc(c2c1cccc2c3ccc(cc3)N4CCN(CC4)C)C=O

223532

건을2024-08-07부터공개중

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