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Summary Geometry Related PDB entries

RWQ

Summary

Name:	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Formula:	C16 H17 F N4 O
Formal charge:	0
Formula weight:	300.331 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
OpenEye OEToolkits	2.0.7	[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1
InChI	InChI	1.06	InChI=1S/C16H17FN4O/c17-11-3-4-12-13(6-11)20-15-14(12)16(19-9-18-15)21-5-1-2-10(7-21)8-22/h3-4,6,9-10,22H,1-2,5,7-8H2,(H,18,19,20)/t10-/m1/s1
InChIKey	InChI	1.06	LEHSMGCFXRLFLE-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	OC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CO

227344

数据于2024-11-13公开中

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