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3KD : Summary

Code

3KD

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 (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

Formula

C16 H17 N O4

Formal charge

0

Molecular weight

287.31 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

XGVJWXAYKUHDOO-DANNLKNASA-N
3KD

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-03

Last modified at

2014-10-17

Status

Released

Obsoleted

Not Assigned