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Summary Geometry Related PDB entries

199

Summary

Name:	N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE
Formula:	C24 H24 N6 O
Formal charge:	0
Formula weight:	412.487 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
OpenEye OEToolkits	1.5.0	N-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[5,4-b]pyridin-3-yl]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cccnc1)Nc3c2cc(cnc2nc3)c4ccc(cc4)N5CCN(C)CC5
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5
InChI	InChI	1.03	InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
InChIKey	InChI	1.03	YJWJKKXGAPWLGT-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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