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Summary Geometry Related PDB entries

CWZ

Summary

Name:	N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine
Formula:	C27 H28 N4 S
Formal charge:	0
Formula weight:	440.603 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[3'-(6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-ylmethyl)biphenyl-3-yl]methyl}-2-(pyridin-3-yl)ethanamine
OpenEye OEToolkits	1.9.2	N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c2c(sc1)CN(CC2)Cc5cccc(c3cccc(c3)CNCCc4cccnc4)c5
InChI	InChI	1.03	InChI=1S/C27H28N4S/c1-4-22(17-29-12-9-21-6-3-11-28-16-21)14-24(7-1)25-8-2-5-23(15-25)18-31-13-10-26-27(19-31)32-20-30-26/h1-8,11,14-16,20,29H,9-10,12-13,17-19H2
InChIKey	InChI	1.03	WPEZKMWVHQXQCY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3
SMILES	CACTVS	3.385	C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5

227344

數據於2024-11-13公開中

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