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Summary Geometry Related PDB entries

3VC

Summary

Name:	N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Formula:	C21 H16 F N7
Formal charge:	0
Formula weight:	385.397 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
OpenEye OEToolkits	1.7.6	N-[1-(7-fluoranyl-2-pyridin-2-yl-quinolin-3-yl)ethyl]-9H-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc2ccc1cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C
InChI	InChI	1.03	InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
InChIKey	InChI	1.03	KWRYMZHCQIOOEB-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
SMILES	CACTVS	3.385	C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4
SMILES	OpenEye OEToolkits	1.7.6	CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4

223532

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