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Summary Geometry Related PDB entries

1JD

Summary

Name:	(2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
Formula:	C22 H22 Cl N7 O3
Formal charge:	0
Formula weight:	467.908 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C
InChI	InChI	1.03	InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1
InChIKey	InChI	1.03	AAGISEXHOPCAHZ-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
SMILES	CACTVS	3.370	CC(C)OC[CH](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(nc1)NC(=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl

222415

數據於2024-07-10公開中

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