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Summary Geometry Related PDB entries

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Summary

Name:	4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
Formula:	C33 H28 N6 O2
Formal charge:	0
Formula weight:	540.614 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
OpenEye OEToolkits	2.0.7	4-[2-[[4-[2-(2-azanylpyridin-3-yl)-5-phenyl-imidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-oxidanyl-benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=Cc1ccc(cc1O)CCNCc1ccc(cc1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1
InChI	InChI	1.06	InChI=1S/C33H28N6O2/c34-31-27(7-4-17-36-31)32-38-29-15-14-28(24-5-2-1-3-6-24)37-33(29)39(32)26-12-9-23(10-13-26)20-35-18-16-22-8-11-25(21-40)30(41)19-22/h1-15,17,19,21,35,41H,16,18,20H2,(H2,34,36)
InChIKey	InChI	1.06	OMBAVJOHMDVMKX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)cc4)c6ccccc6
SMILES	CACTVS	3.385	Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)cc4)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNCCc6ccc(c(c6)O)C=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNCCc6ccc(c(c6)O)C=O

227111

数据于2024-11-06公开中

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