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BioLiP

PDB CCD ID: 1GA
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N
InChI: InChI=1S/C16H21N/c1-13-4-3-5-14(2)12-17-16-10-8-15(7-6-13)9-11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3/b13-6?,14-5+
InChIKey: QEYKICLOTYFCMW-QEKYNVLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C
OpenEye OEToolkits 1.7.6CC1=CCc2ccc(cc2)NCC(=CCC1)C
ACDLabs 12.01C2=C(CCC=C(CNc1ccc(cc1)C2)C)C
CACTVS 3.370CC1=CCc2ccc(NCC(=CCC1)C)cc2
CACTVS 3.370C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2
Name:Geraniline;
(4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene
ZINC: ZINC000263620931
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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