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Summary Geometry Related PDB entries

TMS

Summary

Name:	N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZAMIDE
Formula:	C21 H25 N O5
Formal charge:	0
Formula weight:	371.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(3-hydroxypropyl)-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
OpenEye OEToolkits	1.5.0	N-(3-hydroxypropyl)-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCCO)c1ccc(cc1)\C=C\c2cc(OC)c(OC)c(OC)c2
SMILES_CANONICAL	CACTVS	3.341	COc1cc(/C=C/c2ccc(cc2)C(=O)NCCCO)cc(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(C=Cc2ccc(cc2)C(=O)NCCCO)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)\C=C\c2ccc(cc2)C(=O)NCCCO
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)C=Cc2ccc(cc2)C(=O)NCCCO
InChI	InChI	1.03	InChI=1S/C21H25NO5/c1-25-18-13-16(14-19(26-2)20(18)27-3)6-5-15-7-9-17(10-8-15)21(24)22-11-4-12-23/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,22,24)/b6-5+
InChIKey	InChI	1.03	SQVJHGZFSPTRKL-AATRIKPKSA-N

223532

건을2024-08-07부터공개중

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