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Summary Geometry Related PDB entries

7MF

Summary

Name:	[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
Formula:	C17 H19 Br N O2
Formal charge:	1
Formula weight:	349.242 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H18BrNO2/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20,21)16(19)9-7-13(14)15/h1-6,8,16,20-21H,7,9-10,19H2/p+1/t16-/m0/s1
InChIKey	InChI	1.03	YMWOHZAVFJCVSC-INIZCTEOSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+][C@H]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
SMILES	CACTVS	3.385	[NH3+][CH]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2ccc(c3c2CC([C@H](CC3)[NH3+])(O)O)Br
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2ccc(c3c2CC(C(CC3)[NH3+])(O)O)Br

218500

PDB entries from 2024-04-17

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