SEQ2FUN

BioLiP

PDB CCD ID: A1ALH
Number of entries in BioLiP: 1
Chemical formula: C28 H36 N4 O5
InChI: InChI=1S/C28H36N4O5/c1-17(2)13-23(28(35)31-22(16-29)14-21-11-12-30-26(21)33)32-27(34)19-7-5-18(6-8-19)20-9-10-24(36-3)25(15-20)37-4/h5-10,15-17,21-23,29H,11-14H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b29-16+/t21-,22?,23-/m0/s1
InChIKey: LVCBFULPYAXRCI-TXGORWANSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc(cc1OC)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(c(c3)OC)OC
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(c(c3)OC)OC
CACTVS 3.385COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N
CACTVS 3.385COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
Name:N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-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).