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Summary Geometry Related PDB entries

A1JTI

Summary

Name:	(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-1'-but-2-ynyl-6-fluoranyl-spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
Formula:	C23 H19 F2 N5 O2
Formal charge:	0
Formula weight:	435.426 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-1'-but-2-ynyl-6-fluoranyl-spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19F2N5O2/c1-2-3-7-29-8-6-23(22(29)32)16-5-4-13(24)9-15(16)21(31)30(23)12-14-10-18-19(27-14)11-17(25)20(26)28-18/h4-5,9-11,27H,6-8,12H2,1H3,(H2,26,28)/t23-/m0/s1
InChIKey	InChI	1.06	ZGRIZLDGBRZWGC-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCN1CC[C@@]2(N(Cc3[nH]c4cc(F)c(N)nc4c3)C(=O)c5cc(F)ccc25)C1=O
SMILES	CACTVS	3.385	CC#CCN1CC[C]2(N(Cc3[nH]c4cc(F)c(N)nc4c3)C(=O)c5cc(F)ccc25)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC#CCN1CC[C@@]2(C1=O)c3ccc(cc3C(=O)N2Cc4cc5c([nH]4)cc(c(n5)N)F)F
SMILES	OpenEye OEToolkits	2.0.7	CC#CCN1CCC2(C1=O)c3ccc(cc3C(=O)N2Cc4cc5c([nH]4)cc(c(n5)N)F)F

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