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BioLiP

PDB CCD ID: V02
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N O S
InChI: InChI=1S/C23H25NOS/c1-2-18-8-6-11-20(16-18)23(26-15-14-24,19-9-4-3-5-10-19)21-12-7-13-22(25)17-21/h3-13,16-17,25H,2,14-15,24H2,1H3/t23-/m1/s1
InChIKey: LKEJFEOGGYEWTI-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3
OpenEye OEToolkits 1.9.2CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O)SCCN
CACTVS 3.385CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3cccc(O)c3
ACDLabs 12.01S(C(c1cc(O)ccc1)(c2ccccc2)c3cccc(c3)CC)CCN
OpenEye OEToolkits 1.9.2CCc1cccc(c1)[C@](c2ccccc2)(c3cccc(c3)O)SCCN
Name:3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol
ZINC: ZINC000095584426
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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