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BioLiP

PDB CCD ID: F0N
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N3 O
InChI: InChI=1S/C20H19N3O/c24-20-13-7-2-1-6-12(13)18(23-20)17-14-8-3-4-9-15(14)22-19(17)16-10-5-11-21-16/h1-4,6-9,16,18,21-22H,5,10-11H2,(H,23,24)/t16-,18+/m1/s1
InChIKey: ZSGGJAFOTVJSHX-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c([nH]2)[C@H]3CCCN3)[C@@H]4c5ccccc5C(=O)N4
CACTVS 3.385O=C1N[CH](c2ccccc12)c3c([nH]c4ccccc34)[CH]5CCCN5
CACTVS 3.385O=C1N[C@@H](c2ccccc12)c3c([nH]c4ccccc34)[C@H]5CCCN5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c([nH]2)C3CCCN3)C4c5ccccc5C(=O)N4
Name:(3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
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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