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BioLiP

PDB CCD ID: AD1
Number of entries in BioLiP: 2
Chemical formula: C9 H9 N O3
InChI: InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
InChIKey: RPHLQSHHTJORHI-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CC(C2=CC(=O)C(=O)C=C21)O
ACDLabs 10.04O=C1C=C2C(=CC1=O)N(CC2O)C
OpenEye OEToolkits 1.5.0CN1C[C@H](C2=CC(=O)C(=O)C=C21)O
CACTVS 3.341CN1C[CH](O)C2=CC(=O)C(=O)C=C12
CACTVS 3.341CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12
Name:(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
DrugBank: DB07339
ZINC: ZINC000001600115
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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