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Summary Geometry Related PDB entries

R98

Summary

Name:	7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine
Formula:	C17 H14 F N5
Formal charge:	0
Formula weight:	307.325 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits	2.0.7	7-fluoranyl-~{N}-methyl-~{N}-(pyridin-2-ylmethyl)-9~{H}-pyrimido[4,5-b]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c(c1)[NH]c1ncnc(c21)N(C)Cc1ccccn1
InChI	InChI	1.06	InChI=1S/C17H14FN5/c1-23(9-12-4-2-3-7-19-12)17-15-13-6-5-11(18)8-14(13)22-16(15)20-10-21-17/h2-8,10H,9H2,1H3,(H,20,21,22)
InChIKey	InChI	1.06	REQNIKUYNKHSBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F

222415

数据于2024-07-10公开中

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