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BioLiP

PDB CCD ID: HL7
Number of entries in BioLiP: 1
Chemical formula: C37 H47 N5 O4 S
InChI: InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1
InChIKey: RQQWEQZHCLJHSS-IWQNTTPNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5ccc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C
CACTVS 3.385CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7
CACTVS 3.385CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7
OpenEye OEToolkits 2.0.6CNC(=O)OC1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7
OpenEye OEToolkits 2.0.6CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7
Name:(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
ChEMBL: CHEMBL4449381
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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