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Summary Geometry Related PDB entries

7HA

Summary

Name:	N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine
Formula:	C22 H21 Cl N2 O6
Formal charge:	0
Formula weight:	444.865 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine
OpenEye OEToolkits	1.6.1	2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonyl-amino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(OC)N(CC(=O)O)Cc3cc(OCc1nc(oc1C)c2ccc(Cl)cc2)ccc3
SMILES_CANONICAL	CACTVS	3.352	COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)c3ccc(Cl)cc3)c1
SMILES	CACTVS	3.352	COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)c3ccc(Cl)cc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(nc(o1)c2ccc(cc2)Cl)COc3cccc(c3)CN(CC(=O)O)C(=O)OC
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(nc(o1)c2ccc(cc2)Cl)COc3cccc(c3)CN(CC(=O)O)C(=O)OC
InChI	InChI	1.03	InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	UJIBXDMNCMEJAY-UHFFFAOYSA-N

224931

数据于2024-09-11公开中

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