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BioLiP

PDB CCD ID: REU
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N4 O2
InChI: InChI=1S/C23H23ClN4O2/c1-14(22(29)25-2)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)27-21-11-26-10-15-5-3-4-6-18(15)21/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,27,30)/t14-,20+/m0/s1
InChIKey: JYNPSSIRIGNSBA-VBKZILBWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](C)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CC(C(=O)NC)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NC)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385CNC(=O)[C@H](C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
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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