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Summary Geometry Related PDB entries

FCP

Summary

Name:	(2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
Formula:	C21 H23 F2 N5 O2
Formal charge:	0
Formula weight:	415.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
OpenEye OEToolkits	1.5.0	(2R)-1-[4-[[6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl]amino]phenoxy]-3-dimethylamino-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(F)c1Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
SMILES_CANONICAL	CACTVS	3.341	CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
SMILES	CACTVS	3.341	CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O
InChI	InChI	1.03	InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
InChIKey	InChI	1.03	ZVSBKYYVBCKDBO-OAHLLOKOSA-N

218853

PDB entries from 2024-04-24

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