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BioLiP

PDB CCD ID: X17
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N3 O2
InChI: InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14-,15+,16-,21-,22-/m0/s1
InChIKey: HZIOSWLCMNAEBB-HJBSZYCQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4
OpenEye OEToolkits 1.7.0Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4
ACDLabs 11.02O=C1N(C(=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)C5)N)C
CACTVS 3.352COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
CACTVS 3.352COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
Name:(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
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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