SEQ2FUN

BioLiP

PDB CCD ID: A1ATK
Number of entries in BioLiP: 1
Chemical formula: C23 H34 Cl F N8 O3
InChI: InChI=1S/C23H34ClFN8O3/c24-17-6-5-16(13-18(17)25)30-20(34)15-3-2-8-33(14-15)23(36)32-11-9-31(10-12-32)21(35)19(26)4-1-7-29-22(27)28/h5-6,13,15,19H,1-4,7-12,14,26H2,(H,30,34)(H4,27,28,29)/t15-,19-/m0/s1
InChIKey: QLFBZRONRWNWQO-KXBFYZLASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(=O)C(CCCNC(=N)N)N)F)Cl
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)N
CACTVS 3.385N[CH](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C(N)CCCNC(=N)N
Name:(3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).