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Summary Geometry Related PDB entries

1J9

Summary

Name:	(2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
Formula:	C21 H18 Cl2 N6 O4
Formal charge:	0
Formula weight:	489.311 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
OpenEye OEToolkits	1.7.6	(2S)-N-(5-chloranylpyridin-2-yl)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-3-(2-hydroxyethyloxy)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(nc1)NC(=O)C(Oc2ncnc3c2cnn3c4ccccc4Cl)COCCO
InChI	InChI	1.03	InChI=1S/C21H18Cl2N6O4/c22-13-5-6-18(24-9-13)28-20(31)17(11-32-8-7-30)33-21-14-10-27-29(19(14)25-12-26-21)16-4-2-1-3-15(16)23/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m0/s1
InChIKey	InChI	1.03	KTWRHJPPIZQGRW-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	OCCOC[C@H](Oc1ncnc2n(ncc12)c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4
SMILES	CACTVS	3.370	OCCOC[CH](Oc1ncnc2n(ncc12)c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)n2c3c(cn2)c(ncn3)O[C@@H](COCCO)C(=O)Nc4ccc(cn4)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)n2c3c(cn2)c(ncn3)OC(COCCO)C(=O)Nc4ccc(cn4)Cl)Cl

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PDB entries from 2024-07-10

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