SEQ2FUN

BioLiP

PDB CCD ID: A1ATA
Number of entries in BioLiP: 1
Chemical formula: C23 H31 Cl F N7 O3
InChI: InChI=1S/C23H31ClFN7O3/c24-17-6-5-16(13-18(17)25)28-20(33)15-3-1-7-31(14-15)23(35)30-11-9-29(10-12-30)21(34)19-4-2-8-32(19)22(26)27/h5-6,13,15,19H,1-4,7-12,14H2,(H3,26,27)(H,28,33)/t15-,19-/m0/s1
InChIKey: KRLGKLPZGXGHSI-KXBFYZLASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3CCC[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4
CACTVS 3.385NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4
ACDLabs 12.01O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4ccc(c(c4)F)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)F)Cl
Name:(3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-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).