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Summary Geometry Related PDB entries

A1BKA

Summary

Name:	9-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
Formula:	C15 H13 F N4 O
Formal charge:	0
Formula weight:	284.288 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	9-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
OpenEye OEToolkits	3.1.0.0	9-fluoranyl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2~{H}-1,4-benzoxazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cccc2CN(CCOc12)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H13FN4O/c16-12-3-1-2-10-8-20(6-7-21-13(10)12)15-11-4-5-17-14(11)18-9-19-15/h1-5,9H,6-8H2,(H,17,18,19)
InChIKey	InChI	1.06	YIMUKKUCNVULRT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc2CN(CCOc12)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	Fc1cccc2CN(CCOc12)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)F)OCCN(C2)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)F)OCCN(C2)c3c4cc[nH]c4ncn3

248636

PDB entries from 2026-02-04

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