SEQ2FUN

BioLiP

PDB CCD ID: FRB
Number of entries in BioLiP: 2
Chemical formula: C25 H33 Cl2 N7 O2
InChI: InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
InChIKey: SSSXBBASYYVGCI-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=N)N
CACTVS 3.341NC(=N)N[CH](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)[C@@H](C4CCCCC4)NC(=N)N
CACTVS 3.341NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
ACDLabs 10.04O=C(NCC(=O)N3CCC(c1cc(nn1)c2cccc(Cl)c2Cl)CC3)C(NC(=[N@H])N)C4CCCCC4
Name:2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE;
SP2456
ChEMBL: CHEMBL106187
DrugBank: DB03957
ZINC: ZINC000014880973
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).