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Summary Geometry Related PDB entries

FVC

Summary

Name:	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
Formula:	C22 H21 B N4 O3
Formal charge:	0
Formula weight:	400.238 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-methyl-phenyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H21BN4O3/c1-13-6-14(4-5-20(13)23(29)30)19-12-26-21-18(19)8-16(11-25-21)15-7-17(10-24-9-15)22(28)27(2)3/h4-12,29-30H,1-3H3,(H,25,26)
InChIKey	InChI	1.03	MRFQEQSCJZCQMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
SMILES	CACTVS	3.385	CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O
SMILES	OpenEye OEToolkits	2.0.7	B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O

223532

PDB entries from 2024-08-07

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