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BioLiP

PDB CCD ID: RTZ
Number of entries in BioLiP: 22
Chemical formula: C21 H26 N2 S2
InChI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c1
OpenEye OEToolkits 1.7.2CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
OpenEye OEToolkits 1.7.2C[N@]1CCCC[C@@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1
Name:10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
ChEMBL: CHEMBL1357558
ZINC: ZINC000001530697
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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