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BioLiP

PDB CCD ID: TT5
Number of entries in BioLiP: 2
Chemical formula: C31 H34 N2 O3
InChI: InChI=1S/C31H34N2O3/c34-26-11-14-28-25(21-26)22-31(15-16-31)33(30(35)24-7-3-1-4-8-24)29(28)23-9-12-27(13-10-23)36-20-19-32-17-5-2-6-18-32/h1,3-4,7-14,21,29,34H,2,5-6,15-20,22H2/t29-/m1/s1
InChIKey: BYQGDTXJSFJTRF-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCCN6CCCCC6
ACDLabs 12.01Oc1cc2CC3(CC3)N(C(c2cc1)c1ccc(OCCN2CCCCC2)cc1)C(=O)c1ccccc1
CACTVS 3.385Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCCN6CCCCC6
CACTVS 3.385Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OCCN6CCCCC6)cc5
Name:[(1'R)-6'-hydroxy-1'-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
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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