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BioLiP

PDB CCD ID: BWC
Number of entries in BioLiP: 2
Chemical formula: C22 H25 F N4 O2
InChI: InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
OpenEye OEToolkits 2.0.6Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F
CACTVS 3.385Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
OpenEye OEToolkits 2.0.6Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C=C3c4cc(ccc4NC3=O)F
Name:5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
ChEMBL: CHEMBL13608
ZINC: ZINC000003989258
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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