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BioLiP

PDB CCD ID: 80A
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N2 O2
InChI: InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
InChIKey: QQRJWLDQBNAQCC-GOSISDBHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(O)c2ccncc2)CCN3CCCC3
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](c2ccncc2)O)OCCN3CCCC3
CACTVS 3.341O[C@@H](c1ccncc1)c2ccc(OCCN3CCCC3)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(c2ccncc2)O)OCCN3CCCC3
CACTVS 3.341O[CH](c1ccncc1)c2ccc(OCCN3CCCC3)cc2
Name:(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
DrugBank: DB07258
ZINC: ZINC000034421620
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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