SEQ2FUN

BioLiP

PDB CCD ID: 39F
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Cl N7 O
InChI: InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
ACDLabs 12.01c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN
Name:trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
ChEMBL: CHEMBL3398612
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).