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Summary Geometry Related PDB entries

AU9

Summary

Name:	(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
Formula:	C27 H27 N3 O5 S
Formal charge:	0
Formula weight:	505.585 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H27N3O5S/c1-18-22(21-9-3-2-4-10-21)11-6-12-24(18)34-16-25-29-30-27(35-25)36-17-20-8-5-7-19(13-20)14-28-23(15-31)26(32)33/h2-13,23,28,31H,14-17H2,1H3,(H,32,33)/t23-/m0/s1
InChIKey	InChI	1.06	AAJMOHIHVOUUDE-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(OCc2oc(SCc3cccc(CN[C@@H](CO)C(O)=O)c3)nn2)cccc1c4ccccc4
SMILES	CACTVS	3.385	Cc1c(OCc2oc(SCc3cccc(CN[CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CN[C@@H](CO)C(=O)O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CNC(CO)C(=O)O)c4ccccc4

222415

数据于2024-07-10公开中

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