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BioLiP

PDB CCD ID: PTI
Number of entries in BioLiP: 1
Chemical formula: C28 H32 N2 O2
InChI: InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
InChIKey: FMWVCTJKLAVRPB-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04O(c1ccc(cc1)C4c2ccc(O)cc2CCN4c3ccccc3)CCN5CCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCCC5)O
CACTVS 3.341Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
Name:2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
DrugBank: DB04471
ZINC: ZINC000005934385
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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