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BioLiP

PDB CCD ID: 0LU
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N O S
InChI: InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m0/s1
InChIKey: SJCVUEZFZDNDKT-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4
CACTVS 3.370O[C@@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O
CACTVS 3.370O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
Name:(2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
ZINC: ZINC000095580770
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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