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BioLiP

PDB CCD ID: U2B
Number of entries in BioLiP: 1
Chemical formula: C20 H15 N3 O2
InChI: InChI=1S/C20H15N3O2/c24-18-20(10-9-13-5-2-4-8-16(13)20)22-19(25)23(18)17-12-21-11-14-6-1-3-7-15(14)17/h1-8,11-12H,9-10H2,(H,22,25)/t20-/m1/s1
InChIKey: BYRXZERFENWTMH-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1N[C@@]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45
ACDLabs 12.01O=C1N(C(=O)NC21CCc1ccccc12)c1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCc5c4cccc5)NC3=O
CACTVS 3.385O=C1N[C]2(CCc3ccccc23)C(=O)N1c4cncc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)C4(CCc5c4cccc5)NC3=O
Name:(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
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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