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BioLiP

PDB CCD ID: JKG
Number of entries in BioLiP: 4
Chemical formula: C12 H13 N O S
InChI: InChI=1S/C12H13NOS/c14-11-5-3-10(4-6-11)8-13-9-12-2-1-7-15-12/h1-7,13-14H,8-9H2
InChIKey: DIFCPBCZKFGYPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(sc1)CNCc2ccc(cc2)O
ACDLabs 12.01c2c(CNCc1cccs1)ccc(c2)O
CACTVS 3.385Oc1ccc(CNCc2sccc2)cc1
Name:4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
ZINC: ZINC000000040682
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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