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Summary Geometry Related PDB entries

FIJ

Summary

Name:	4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol
Formula:	C18 H18 Cl2 O4
Formal charge:	0
Formula weight:	369.239 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H18Cl2O4/c1-17(2)8-18(3,9-4-11(19)14(22)6-13(9)21)24-16-7-15(23)12(20)5-10(16)17/h4-7,21-23H,8H2,1-3H3/t18-/m0/s1
InChIKey	InChI	1.03	VSHLILKLIDPGCI-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)C[C@](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
SMILES	CACTVS	3.385	CC1(C)C[C](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@]1(CC(c2cc(c(cc2O1)O)Cl)(C)C)c3cc(c(cc3O)O)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC1(CC(Oc2c1cc(c(c2)O)Cl)(C)c3cc(c(cc3O)O)Cl)C

223166

PDB entries from 2024-07-31

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