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BioLiP

PDB CCD ID: RXU
Number of entries in BioLiP: 2
Chemical formula: C24 H27 Cl N4 O2
InChI: InChI=1S/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/t24-/m1/s1
InChIKey: HGSRDUTVEZMNMN-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(CCN(C3=O)c4cncc5CCCCc45)C1
ACDLabs 12.01CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3CCCCc32)C1
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4CCCC5)Cl
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4CCCC5)Cl
CACTVS 3.385CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C3=O)c4cncc5CCCCc45)C1
Name:2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
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)(download the PDF file).
  • 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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