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Summary Geometry Related PDB entries

6RL

Summary

Name:	2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile
Synonyms:	SYR-472
Formula:	C18 H20 F N5 O2
Formal charge:	0
Formula weight:	357.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
InChIKey	InChI	1.03	IWYJYHUNXVAVAA-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O
SMILES	CACTVS	3.385	CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3cc(F)ccc3C#N)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCC[C@H](C3)N
SMILES	OpenEye OEToolkits	2.0.5	CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCCC(C3)N

222415

数据于2024-07-10公开中

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