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Summary Geometry Related PDB entries

A1H8B

Summary

Name:	(3~{S})-2-[(5-azanyl-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 H21 F2 N5 O2
Formal charge:	0
Formula weight:	473.474 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-2-[(5-azanyl-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/C26H21F2N5O2/c27-16-3-1-15(2-4-16)13-32-10-9-26(25(32)35)20-6-5-17(28)11-19(20)24(34)33(26)14-18-12-22-21(30-18)7-8-23(29)31-22/h1-8,11-12,30H,9-10,13-14H2,(H2,29,31)/t26-/m0/s1
InChIKey	InChI	1.06	TWPCXFCEZJPTDU-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1
SMILES	CACTVS	3.385	Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F

227344

건을2024-11-13부터공개중

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