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Summary Geometry Related PDB entries

1P6

Summary

Name:	3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
Formula:	C18 H16 F N7
Formal charge:	0
Formula weight:	349.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
OpenEye OEToolkits	1.6.1	3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Fc1ccc(cc1)C(Nc4ncnc(c2c3ncccn3nc2N)c4)C
SMILES_CANONICAL	CACTVS	3.352	C[C@H](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4
SMILES	CACTVS	3.352	C[CH](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@@H](c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3nccc4)N
SMILES	OpenEye OEToolkits	1.7.0	CC(c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3nccc4)N
InChI	InChI	1.03	InChI=1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m0/s1
InChIKey	InChI	1.03	PNFXHJHLWYEAPD-NSHDSACASA-N

222624

건을2024-07-17부터공개중

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