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BioLiP

PDB CCD ID: JOF
Number of entries in BioLiP: 4
Chemical formula: C11 H9 Cl N2 O2
InChI: InChI=1S/C11H9ClN2O2/c1-14-4-5-8-7(15)3-2-6(12)10(8)13-9(5)11(14)16/h2-3,13,15H,4H2,1H3
InChIKey: VCDDTNDQCNEJNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C
CACTVS 3.385CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O
OpenEye OEToolkits 2.0.7CN1Cc2c3c(ccc(c3[nH]c2C1=O)Cl)O
Name:5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-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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