SEQ2FUN

BioLiP

PDB CCD ID: A1D9K
Number of entries in BioLiP: 4
Chemical formula: C32 H30 N6 O3
InChI: InChI=1S/C32H30N6O3/c33-19-21-6-8-22(9-7-21)23-10-12-27(13-11-23)38-20-26(36-37-38)18-29(30(40)34-25-16-28(39)17-25)35-31(41)32(14-15-32)24-4-2-1-3-5-24/h1-13,20,25,28-29,39H,14-18H2,(H,34,40)(H,35,41)/t25-,28+,29-/m0/s1
InChIKey: LVSHHZHUWFBHGX-OYFGVDPJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O
CACTVS 3.385O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6
Name:~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-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).