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Summary Geometry Related PDB entries

RXV

Summary

Name:	6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE
Formula:	C25 H27 N5 O2 S
Formal charge:	0
Formula weight:	461.579 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-methoxy-4-(2-{4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)amino]piperidin-1-yl}ethyl)quinoline-3-carbonitrile
OpenEye OEToolkits	1.6.1	6-methoxy-4-[2-[4-([1,3]oxathiolo[4,5-d]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc2cnc1c(cc(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5
SMILES_CANONICAL	CACTVS	3.352	COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1
SMILES	CACTVS	3.352	COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5
SMILES	OpenEye OEToolkits	1.6.1	COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5
InChI	InChI	1.03	InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3
InChIKey	InChI	1.03	NKXJSCXEAVZSMF-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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