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BioLiP

PDB CCD ID: ARH
Number of entries in BioLiP: 8
Chemical formula: C19 H18 N2 O3
InChI: InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21+/m1/s1
InChIKey: RQFCSAVLOHDQNB-FIKIJFGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CN1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C2=O
CACTVS 3.341C[CH]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@@]1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C2=O
CACTVS 3.341C[C@@H]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O
ACDLabs 10.04O=C3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C)CO)C
Name:3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE;
ARH019
DrugBank: DB07385
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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