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Summary Geometry Related PDB entries

RF0

Summary

Name:	[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
Formula:	C16 H17 F N4 O3
Formal charge:	0
Formula weight:	332.33 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
OpenEye OEToolkits	2.0.7	[(2~{S},6~{S})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-6-methoxy-morpholin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC1CN(CC(CO)O1)c1ncnc2[NH]c3cc(F)ccc3c12
InChI	InChI	1.06	InChI=1S/C16H17FN4O3/c1-23-13-6-21(5-10(7-22)24-13)16-14-11-3-2-9(17)4-12(11)20-15(14)18-8-19-16/h2-4,8,10,13,22H,5-7H2,1H3,(H,18,19,20)/t10-,13-/m0/s1
InChIKey	InChI	1.06	BXWPLXGLKXAQCW-GWCFXTLKSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	CO[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@@H]1CN(C[C@H](O1)CO)c2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	2.0.7	COC1CN(CC(O1)CO)c2c3c4ccc(cc4[nH]c3ncn2)F

224931

数据于2024-09-11公开中

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