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BioLiP

PDB CCD ID: 809
Number of entries in BioLiP: 1
Chemical formula: C19 H15 Cl N2 O3
InChI: InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
InChIKey: WHMQZCPGFZBLBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cn1cc(CCO)c2c1cc(c3ccccc3Cl)c4C(=O)NC(=O)c24
ACDLabs 10.04Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(cc3CCO)C
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cc(c3c2C(=O)NC3=O)c4ccccc4Cl)CCO
Name:4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
DrugBank: DB07257
ZINC: ZINC000035906657
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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