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Summary Geometry Related PDB entries

FI4

Summary

Name:	(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
Formula:	C20 H16 Cl F2 N5 O2
Formal charge:	0
Formula weight:	431.823 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
OpenEye OEToolkits	1.5.0	(2S)-1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[4,5-e]pyrimidin-4-yl]amino]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(Oc1nc2c(c(n1)NCC(O)C)c(nn2)c3ccccc3Cl)c(F)c4
SMILES_CANONICAL	CACTVS	3.341	C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13
SMILES	CACTVS	3.341	C[CH](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](CNc1c2c(n[nH]c2nc(n1)Oc3ccc(cc3F)F)c4ccccc4Cl)O
SMILES	OpenEye OEToolkits	1.5.0	CC(CNc1c2c(n[nH]c2nc(n1)Oc3ccc(cc3F)F)c4ccccc4Cl)O
InChI	InChI	1.03	InChI=1S/C20H16ClF2N5O2/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1
InChIKey	InChI	1.03	ULOWCFSJXCABBL-JTQLQIEISA-N

218853

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