SEQ2FUN

BioLiP

PDB CCD ID: A1ATE
Number of entries in BioLiP: 1
Chemical formula: C24 H33 Cl F N7 O4
InChI: InChI=1S/C24H33ClFN7O4/c25-18-4-3-17(11-19(18)26)29-21(35)16-10-15(14-34)12-32(13-16)24(37)31-8-6-30(7-9-31)22(36)20-2-1-5-33(20)23(27)28/h3-4,11,15-16,20,34H,1-2,5-10,12-14H2,(H3,27,28)(H,29,35)/t15-,16+,20+/m1/s1
InChIKey: LGQFHULBQDPCKS-GUXCAODWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@H](CO)C[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4
CACTVS 3.385NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3C[CH](CO)C[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@@H](C[C@@H](C3)C(=O)Nc4ccc(c(c4)F)Cl)CO
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)CO)F)Cl
ACDLabs 12.01O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
Name:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)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).