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Summary Geometry Related PDB entries

4OZ

Summary

Name:	methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
Formula:	C12 H13 N O7
Formal charge:	0
Formula weight:	283.234 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
OpenEye OEToolkits	1.9.2	methyl (2S)-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-methanoyloxy-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(C(COC=O)NC(c1c(c(ccc1)O)O)=O)=O
InChI	InChI	1.03	InChI=1S/C12H13NO7/c1-19-12(18)8(5-20-6-14)13-11(17)7-3-2-4-9(15)10(7)16/h2-4,6,8,15-16H,5H2,1H3,(H,13,17)/t8-/m0/s1
InChIKey	InChI	1.03	SHACLOMOOCNGDP-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@H](COC=O)NC(=O)c1cccc(O)c1O
SMILES	CACTVS	3.385	COC(=O)[CH](COC=O)NC(=O)c1cccc(O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COC(=O)[C@H](COC=O)NC(=O)c1cccc(c1O)O
SMILES	OpenEye OEToolkits	1.9.2	COC(=O)C(COC=O)NC(=O)c1cccc(c1O)O

222415

PDB entries from 2024-07-10

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