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Summary Geometry Related PDB entries

A1H73

Summary

Name:	(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
Formula:	C26 H20 F3 N5 O2
Formal charge:	0
Formula weight:	491.465 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]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H20F3N5O2/c27-15-3-1-14(2-4-15)12-33-8-7-26(25(33)36)19-6-5-16(28)9-18(19)24(35)34(26)13-17-10-21-22(31-17)11-20(29)23(30)32-21/h1-6,9-11,31H,7-8,12-13H2,(H2,30,32)/t26-/m0/s1
InChIKey	InChI	1.06	BJIUKEMXFQJDBZ-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F
SMILES	CACTVS	3.385	Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F

223790

數據於2024-08-14公開中

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