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Summary Geometry Related PDB entries

3UZ

Summary

Name:	(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
Synonyms:	Mandipropamid
Formula:	C23 H22 Cl N O4
Formal charge:	0
Formula weight:	411.878 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
OpenEye OEToolkits	1.9.2	(2S)-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxy-phenyl)ethyl]-2-prop-2-ynoxy-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
InChI	InChI	1.03	InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1
InChIKey	InChI	1.03	KWLVWJPJKJMCSH-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
SMILES	CACTVS	3.385	COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C

222415

數據於2024-07-10公開中

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