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Summary Geometry Related PDB entries

6C0

Summary

Name:	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
Formula:	C18 H16 Cl2 N2 O5
Formal charge:	0
Formula weight:	411.236 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
OpenEye OEToolkits	2.0.4	methyl 3-chloranyl-2-[2-[1-[(5-chloranylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-bis(oxidanyl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O
InChI	InChI	1.03	InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
InChIKey	InChI	1.03	HIYQDMHJUHUDDN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O
SMILES	OpenEye OEToolkits	2.0.4	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O

223532

PDB entries from 2024-08-07

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