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Summary Geometry Related PDB entries

P66

Summary

Name:	4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide
Formula:	C21 H15 Cl F2 N6 O
Formal charge:	0
Formula weight:	440.833 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide
OpenEye OEToolkits	1.6.1	4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(NC1CC1)c2cc(c(Cl)cc2)Nc3nncc4c3cnn4c5c(F)cccc5F
SMILES_CANONICAL	CACTVS	3.352	Fc1cccc(F)c1n2ncc3c(Nc4cc(ccc4Cl)C(=O)NC5CC5)nncc23
SMILES	CACTVS	3.352	Fc1cccc(F)c1n2ncc3c(Nc4cc(ccc4Cl)C(=O)NC5CC5)nncc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)F)n2c3cnnc(c3cn2)Nc4cc(ccc4Cl)C(=O)NC5CC5)F
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(c(c1)F)n2c3cnnc(c3cn2)Nc4cc(ccc4Cl)C(=O)NC5CC5)F
InChI	InChI	1.03	InChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29)
InChIKey	InChI	1.03	ZWVCUFJZBBAOFI-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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