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BioLiP

PDB CCD ID: 5BN
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F N4 O
InChI: InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
InChIKey: CQCXWWWNUFQYJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccc2c3c1c(cc(c3C(=O)N2)c4cccn4)NCCN
OpenEye OEToolkits 1.5.0c1cc([nH]c1)c2cc(c3c(ccc4c3c2C(=O)N4)F)NCCN
CACTVS 3.341NCCNc1cc(c2[nH]ccc2)c3C(=O)Nc4ccc(F)c1c34
Name:5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE
ChEMBL: CHEMBL82767
DrugBank: DB07163
ZINC: ZINC000001553167
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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