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BioLiP

PDB CCD ID: P91
Number of entries in BioLiP: 1
Chemical formula: C20 H15 Br Cl N3 O4
InChI: InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
InChIKey: XUAHLMVOYLUYSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3Br)C(=O)NCCO)C
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c(c1C(=O)NCCO)Br)C(=O)NC3=O)c4ccccc4Cl
CACTVS 3.341Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO
Name:8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
DrugBank: DB08365
ZINC: ZINC000038256084
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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