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Summary Geometry Related PDB entries

HJ9

Summary

Name:	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
Formula:	C23 H21 B N4 O5
Formal charge:	0
Formula weight:	444.248 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
InChIKey	InChI	1.03	MFUWKLKLGDWHFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
SMILES	CACTVS	3.385	COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC)(O)O
SMILES	OpenEye OEToolkits	2.0.7	B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC)(O)O

223532

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