3KD

(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol

Created:	2014-09-03
Last modified:	2014-10-22

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1 entries where 3KD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	6

2D diagram of 3KD

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Chemical Component Summary
Name	(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₆ H₁₇ N O₄
Molecular Weight	287.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1c2c(OC1)cc3c(c2)C5C(O)C(O)C=C4C5N(C3)CC4
SMILES	CACTVS	3.385	O[CH]1C=C2CCN3Cc4cc5OCOc5cc4[CH]([CH]1O)[CH]23
SMILES	OpenEye OEToolkits	1.9.2	c1c2c(cc3c1OCO3)C4C(C(C=C5C4N(C2)CC5)O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5[C@H]4N(C2)CC5)O)O
InChI	InChI	1.03	InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
InChIKey	InChI	1.03	XGVJWXAYKUHDOO-DANNLKNASA-N

Related Resource References

Resource Name	Reference
PubChem	72378
ChEMBL	CHEMBL400092
ChEBI	CHEBI:6601
CCDC/CSD	LYCORN, LYCORN01

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