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Summary Geometry Related PDB entries

U6C

Summary

Name:	(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
Formula:	C25 H28 N6 O
Formal charge:	0
Formula weight:	428.529 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
OpenEye OEToolkits	2.0.7	~{N}-(2-morpholin-4-ylethyl)-5-[5-[(phenylmethyl)amino]pyridin-3-yl]-1~{H}-indazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCN1CCOCC1)c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1
InChI	InChI	1.06	InChI=1S/C25H28N6O/c1-2-4-19(5-3-1)16-28-22-14-21(17-26-18-22)20-6-7-24-23(15-20)25(30-29-24)27-8-9-31-10-12-32-13-11-31/h1-7,14-15,17-18,28H,8-13,16H2,(H2,27,29,30)
InChIKey	InChI	1.06	APHWGSVGTCKPNA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(CN1CCOCC1)Nc2n[nH]c3ccc(cc23)c4cncc(NCc5ccccc5)c4
SMILES	CACTVS	3.385	C(CN1CCOCC1)Nc2n[nH]c3ccc(cc23)c4cncc(NCc5ccccc5)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)NCCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)NCCN5CCOCC5

226707

数据于2024-10-30公开中

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