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BioLiP Library

PDB CCD ID: WRI
Number of entries in BioLiP: 11
Chemical formula: C21 H23 N3
InChI: InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKey: GORDHKJSCQTIOT-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4c3
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N)c4c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CCCC4)N)N
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C@H](CCCC4)N)N
Name:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
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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