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BioLiP

PDB CCD ID: 0M2
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N2 O
InChI: InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1
InChIKey: KUHCFTHIRUPZQC-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
CACTVS 3.370C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
OpenEye OEToolkits 1.7.6CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
CACTVS 3.370C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
ACDLabs 12.01OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
Name:(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
ZINC: ZINC000095920583
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).
  • 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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