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BioLiP

PDB CCD ID: WVW
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N2 O3 S
InChI: InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1
InChIKey: YTRNAPVVNQGWNF-VKJFTORMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4N2)S(=O)(=O)N)O
CACTVS 3.385N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4
CACTVS 3.385N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4
ACDLabs 12.01NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
Name:(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
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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