Chemical Components in the PDB

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VRK : Summary

Code

VRK

One-letter code

X

Molecule name

(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol

Formula

C20 H27 N O3

Formal charge

0

Molecular weight

329.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C4)CN)O)O
Canonical SMILES CACTVS 3.385 NC[C@H]1O[C@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1[C@H](O[C@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O

IUPAC InChI

InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m1/s1

IUPAC InChI key

QLJOSZATCBCBDR-HHDLIXMQSA-N
VRK

wwPDB Information

Atom count

51 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-09

Last modified at

2023-11-10

Status

Released

Obsoleted

Not Assigned