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BioLiP

PDB CCD ID: A1D5Z
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N2 O S
InChI: InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m1/s1
InChIKey: ZIJWCRNUEBJMSQ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
CACTVS 3.385C[C@@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
OpenEye OEToolkits 2.0.7CC(c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C)O
OpenEye OEToolkits 2.0.7C[C@H](c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C)O
Name:(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
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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