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Summary Geometry Related PDB entries

A1IFC

Summary

Name:	4-[[4-fluoranyl-3-[[(5~{R})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
Formula:	C25 H20 F N7 O2 S
Formal charge:	0
Formula weight:	501.535 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[4-fluoranyl-3-[[(5~{R})-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H20FN7O2S/c1-14-12-32(13-21-29-30-22(33(14)21)24-27-8-9-36-24)25(35)18-10-15(6-7-19(18)26)11-20-16-4-2-3-5-17(16)23(34)31-28-20/h2-10,14H,11-13H2,1H3,(H,31,34)/t14-/m1/s1
InChIKey	InChI	1.06	ACJDTAHNIFCCHB-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=NNC(=O)c6ccccc56)ccc4F
SMILES	CACTVS	3.385	C[CH]1CN(Cc2nnc(n12)c3sccn3)C(=O)c4cc(CC5=NNC(=O)c6ccccc56)ccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(Cc2n1c(nn2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(Cc2n1c(nn2)c3nccs3)C(=O)c4cc(ccc4F)CC5=NNC(=O)c6c5cccc6

250835

PDB entries from 2026-03-18

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