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Summary Geometry Related PDB entries

A1A0Q

Summary

Name:	1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one
Formula:	C16 H16 F N5 O
Formal charge:	0
Formula weight:	313.33 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1(C)C
InChI	InChI	1.06	InChI=1S/C16H16FN5O/c1-16(2)6-5-12(23)22(16)21-15-13-10-4-3-9(17)7-11(10)20-14(13)18-8-19-15/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20,21)
InChIKey	InChI	1.06	FRVSBRRIUMMGMU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C

248636

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