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BioLiP

PDB CCD ID: TU9
Number of entries in BioLiP: 1
Chemical formula: C31 H34 N2 O3
InChI: InChI=1S/C31H34N2O3/c1-2-32-17-14-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)18-25(28)19-31(15-16-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,18,22,29,34H,2,14-17,19-21H2,1H3/t22-,29-/m1/s1
InChIKey: HBXPPLITOLIFRU-KPURRNSFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385CCN1CC[C@@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
OpenEye OEToolkits 2.0.7CCN1CC[C@H](C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385CCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
ACDLabs 12.01CCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
Name:[(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-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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