SEQ2FUN

BioLiP

PDB CCD ID: QZL
Number of entries in BioLiP: 2
Chemical formula: C24 H25 Cl N4 O3 S
InChI: InChI=1S/C24H25ClN4O3S/c1-16-8-9-28(13-16)33(31,32)29-14-18-6-7-19(25)10-21(18)22(15-29)24(30)27-23-12-26-11-17-4-2-3-5-20(17)23/h2-7,10-12,16,22H,8-9,13-15H2,1H3,(H,27,30)/t16-,22-/m1/s1
InChIKey: DHYOVGSVGPDDRX-OPAMFIHVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CCN(C1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
ACDLabs 12.01O=S(=O)(N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21)N1CCC(C)C1
OpenEye OEToolkits 2.0.7C[C@@H]1CCN(C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
CACTVS 3.385C[CH]1CCN(C1)[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
OpenEye OEToolkits 2.0.7CC1CCN(C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).