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BioLiP

PDB CCD ID: VRK
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N O3
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
InChIKey: QLJOSZATCBCBDR-HHDLIXMQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@H]1O[C@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[C@H](O[C@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O
CACTVS 3.385NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C4)CN)O)O
Name:(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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