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BioLiP

PDB CCD ID: W44
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N2 O
InChI: InChI=1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14+/m1/s1
InChIKey: QCWXHFWRNWEAIH-LQJRIPTKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1C4CC(C3)NCC4O
OpenEye OEToolkits 2.0.7Cn1c2ccccc2c3c1[C@H]4C[C@@H](C3)NC[C@@H]4O
CACTVS 3.385Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@@H](O)CN4)c13
ACDLabs 12.01N3C4Cc2c1c(cccc1)n(c2C(C(C3)O)C4)C
CACTVS 3.385Cn1c2ccccc2c3C[CH]4C[CH]([CH](O)CN4)c13
Name:(2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
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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