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Summary Geometry Related PDB entries

6QB

Summary

Name:	1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Formula:	C21 H18 Cl F N6 O2
Formal charge:	0
Formula weight:	440.858 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
InChIKey	InChI	1.03	RZUOCXOYPYGSKL-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4
SMILES	CACTVS	3.385	Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(c(c4)F)Cl
SMILES	OpenEye OEToolkits	2.0.5	Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(CO)c4ccc(c(c4)F)Cl

224201

数据于2024-08-28公开中

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