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Summary Geometry Related PDB entries

RH5

Summary

Name:	4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
Formula:	C21 H20 B N3 O3
Formal charge:	0
Formula weight:	373.213 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m1/s1
InChIKey	InChI	1.03	YENXZRUMZHNJKP-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1ccc(cc1OCc2cccnc2)[C@H]3Cc4ccccc4B(O)O3
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/c1ccc(cc1OCc2cccnc2)[C@H]3Cc4ccccc4B(O3)O)\N
SMILES	OpenEye OEToolkits	2.0.7	B1(c2ccccc2CC(O1)c3ccc(c(c3)OCc4cccnc4)C(=N)N)O

222415

PDB entries from 2024-07-10

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