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Summary Geometry Related PDB entries

NI5

Summary

Name:	2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Formula:	C21 H28 N4 O4 S
Formal charge:	0
Formula weight:	432.536 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c3cc(C1=NC2=C(C(=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4
InChI	InChI	1.03	InChI=1S/C21H28N4O4S/c1-3-13-29-19-8-7-15(30(27,28)25-11-9-24(2)10-12-25)14-17(19)20-22-18-6-4-5-16(18)21(26)23-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,22,23,26)
InChIKey	InChI	1.03	GVJMOYXLONOQAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=O)N4CCN(C)CC4
SMILES	CACTVS	3.370	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=O)N4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)(=O)N4CCN(CC4)C
SMILES	OpenEye OEToolkits	1.7.6	CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)(=O)N4CCN(CC4)C

222415

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