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Summary Geometry Related PDB entries

6KD

Summary

Name:	N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
Formula:	C22 H25 N5 O4 S
Formal charge:	0
Formula weight:	455.53 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-(4-methylpiperazine-1-carbonyl)-2-[(propan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits	2.0.4	~{N}-[3-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-4-oxidanylidene-3~{H}-thieno[3,2-d]pyrimidine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(C)CCN1C(=O)c4c(OC(C)C)c(NC(c3csc2C(=O)NC=Nc23)=O)ccc4
InChI	InChI	1.03	InChI=1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)
InChIKey	InChI	1.03	MJJJFOLDERHCND-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4
SMILES	CACTVS	3.385	CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.4	CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C

222415

数据于2024-07-10公开中

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