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BioLiP

PDB CCD ID: 7GM
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N O S
InChI: InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1
InChIKey: NBLYVOKOJMLIRY-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC
CACTVS 3.385CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1
CACTVS 3.385CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1
OpenEye OEToolkits 1.7.6C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC
Name:(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
ZINC: ZINC000230472418
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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