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Summary Geometry Related PDB entries

A1IVI

Summary

Name:	[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]pyrimidin-2-yl]indol-2-yl]methanone
Formula:	C26 H21 F2 N7 O
Formal charge:	0
Formula weight:	485.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]pyrimidin-2-yl]indol-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H21F2N7O/c1-34-21-11-18(3-2-17(21)10-22(34)25(36)35-14-26(27,28)15-35)24-29-9-8-23(33-24)32-20-6-4-16(5-7-20)19-12-30-31-13-19/h2-13H,14-15H2,1H3,(H,30,31)(H,29,32,33)
InChIKey	InChI	1.06	GWMOTZHLJFWMIZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(cc2ccc(cc12)c3nccc(Nc4ccc(cc4)c5c[nH]nc5)n3)C(=O)N6CC(F)(F)C6
SMILES	CACTVS	3.385	Cn1c(cc2ccc(cc12)c3nccc(Nc4ccc(cc4)c5c[nH]nc5)n3)C(=O)N6CC(F)(F)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nccc(n4)Nc5ccc(cc5)c6c[nH]nc6
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nccc(n4)Nc5ccc(cc5)c6c[nH]nc6

255239

PDB entries from 2026-06-17

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