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Summary Geometry Related PDB entries

CQY

Summary

Name:	(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
Formula:	C21 H26 N4 O4 S
Formal charge:	0
Formula weight:	430.521 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
OpenEye OEToolkits	2.0.6	(3-ethoxythiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-yl-phenyl)piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O
InChI	InChI	1.03	InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
InChIKey	InChI	1.03	LAYJOGOQGVGOCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O
SMILES	CACTVS	3.385	CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]

218500

PDB entries from 2024-04-17

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