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Summary Geometry Related PDB entries

YKJ

Summary

Name:	2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE
Formula:	C25 H18 N6 O
Formal charge:	0
Formula weight:	418.45 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide
OpenEye OEToolkits	1.7.2	2-azanyl-N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccnc(N)c1)NC6c2ccccc2c5c6cccc5c4nc3ccncc3n4
SMILES_CANONICAL	CACTVS	3.370	Nc1cc(ccn1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6cnccc6n5
SMILES	CACTVS	3.370	Nc1cc(ccn1)C(=O)N[CH]2c3ccccc3c4c2cccc4c5[nH]c6cnccc6n5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccnc(c4)N)c5[nH]c6cnccc6n5
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccnc(c4)N)c5[nH]c6cnccc6n5
InChI	InChI	1.03	InChI=1S/C25H18N6O/c26-21-12-14(8-11-28-21)25(32)31-23-16-5-2-1-4-15(16)22-17(23)6-3-7-18(22)24-29-19-9-10-27-13-20(19)30-24/h1-13,23H,(H2,26,28)(H,29,30)(H,31,32)/t23-/m1/s1
InChIKey	InChI	1.03	MLQIPNRXDPWOES-HSZRJFAPSA-N

223166

PDB entries from 2024-07-31

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