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Summary Geometry Related PDB entries

SB4

Summary

Name:	4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE
Synonyms:	SB220025
Formula:	C18 H19 F N6
Formal charge:	0
Formula weight:	338.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits	1.5.0	4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4
SMILES_CANONICAL	CACTVS	3.341	Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4
SMILES	CACTVS	3.341	Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F
InChI	InChI	1.03	InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
InChIKey	InChI	1.03	VSPFURGQAYMVAN-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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