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Summary Geometry Related PDB entries

0R4

Summary

Name:	N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
Formula:	C33 H26 F N7 O2
Formal charge:	0
Formula weight:	571.604 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide
OpenEye OEToolkits	1.7.6	N-[[4-[5-(3-acetamidophenyl)-2-(2-azanylpyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)C(=O)NCc2ccc(cc2)n4c5nc(ccc5nc4c3cccnc3N)c6cccc(NC(=O)C)c6
InChI	InChI	1.03	InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
InChIKey	InChI	1.03	WFDHLKUQFQCHKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N
SMILES	CACTVS	3.370	CC(=O)Nc1cccc(c1)c2ccc3nc(n(c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c6cccnc6N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)Nc1cccc(c1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC(=O)c6cccc(c6)F

218500

數據於2024-04-17公開中

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