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Summary Geometry Related PDB entries

86C

Summary

Name:	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C21 H17 Cl F N5 O2 S
Formal charge:	0
Formula weight:	457.908 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	4-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-methyl-pyrazolo[3,4-b]pyridin-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
InChI	InChI	1.03	InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)
InChIKey	InChI	1.03	KDMADGZAPDHVHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5
SMILES	CACTVS	3.385	Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F

222036

PDB entries from 2024-07-03

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