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Summary Geometry Related PDB entries

1NQ

Summary

Name:	N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
Formula:	C22 H26 N6 O3 S2
Formal charge:	0
Formula weight:	486.61 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
OpenEye OEToolkits	1.7.6	N2-[2-[1-(6-aminocarbonylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]-N5-ethyl-thiophene-2,5-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC
InChI	InChI	1.03	InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
InChIKey	InChI	1.03	IXDTWYVAYLILOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
SMILES	CACTVS	3.370	CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3
SMILES	OpenEye OEToolkits	1.7.6	CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3

222415

數據於2024-07-10公開中

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