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BioLiP

PDB CCD ID: 5K3
Number of entries in BioLiP: 1
Chemical formula: C10 H14 O3
InChI: InChI=1S/C10H14O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10-12H,4,7H2,1H3/t10-/m0/s1
InChIKey: WAQHVLNKHJYPKB-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(CCc1ccc(cc1)O)O
CACTVS 3.385CO[C@H](O)CCc1ccc(O)cc1
OpenEye OEToolkits 1.7.6CO[C@@H](CCc1ccc(cc1)O)O
CACTVS 3.385CO[CH](O)CCc1ccc(O)cc1
ACDLabs 12.01Oc1ccc(cc1)CCC(O)OC
Name:4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
ZINC: ZINC000098208521
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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