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Summary Geometry Related PDB entries

3KF

Summary

Name:	(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
Formula:	C14 H13 N O7
Formal charge:	0
Formula weight:	307.256 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
OpenEye OEToolkits	1.9.2	(2S,3R,4S,4aR)-2,3,4,7-tetrakis(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC4C(c3c1c(O)c2OCOc2c3)=CC(O)C(O)C4O
InChI	InChI	1.03	InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
InChIKey	InChI	1.03	LZAZURSABQIKGB-AEKGRLRDSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O
SMILES	CACTVS	3.385	O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc23)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O)O

222415

건을2024-07-10부터공개중

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