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BioLiP Library

PDB CCD ID: 9OZ
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N3 O2
InChI: InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKey: RZDSJGBICFMVFS-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
CACTVS 3.385COc1cc(CNC(=O)C2CC3(C2)CN(C3)[CH](C)c4cccc5ccccc45)ccn1
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
CACTVS 3.385COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C@H](C)c4cccc5ccccc45)ccn1
ACDLabs 12.01CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1
Name:N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
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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