SEQ2FUN

BioLiP

PDB CCD ID: A1AS8
Number of entries in BioLiP: 1
Chemical formula: C20 H29 Cl F N7 O2
InChI: InChI=1S/C20H29ClFN7O2/c21-16-4-3-15(12-17(16)22)26-18(30)14-2-1-6-29(13-14)20(31)28-10-8-27(9-11-28)7-5-25-19(23)24/h3-4,12,14H,1-2,5-11,13H2,(H,26,30)(H4,23,24,25)/t14-/m0/s1
InChIKey: FUFZIHQUAXSDER-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)F)Cl
CACTVS 3.385NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
CACTVS 3.385NC(=N)NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C1CCCN(C1)C(=O)N1CCN(CCNC(=N)N)CC1
Name:(3S)-1-[4-(2-carbamimidamidoethyl)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).