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BioLiP

PDB CCD ID: K0X
Number of entries in BioLiP: 2
Chemical formula: C24 H34 F N7 O2
InChI: InChI=1S/C24H34FN7O2/c25-18-10-8-17(9-11-18)15-30-22(33)19-16-31-24-29-14-5-2-1-4-13-28-23(34)20(26)7-3-6-12-27-21(19)32-24/h8-11,16,20H,1-7,12-15,26H2,(H,28,34)(H,30,33)(H2,27,29,31,32)/t20-/m0/s1
InChIKey: ONIHBIZGUJZDHG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)c2cnc3nc2NCCCCC(C(=O)NCCCCCCN3)N)F
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)c2cnc3nc2NCCCC[C@@H](C(=O)NCCCCCCN3)N)F
CACTVS 3.385N[C@H]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
ACDLabs 12.01C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C(=O)NCc3ccc(cc3)F
CACTVS 3.385N[CH]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
Name:(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide;
UNC2541
ChEMBL: CHEMBL4290493
ZINC: ZINC000205636120
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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