SEQ2FUN

BioLiP

PDB CCD ID: A1ALG
Number of entries in BioLiP: 1
Chemical formula: C27 H34 N4 O4
InChI: InChI=1S/C27H34N4O4/c1-17(2)14-24(27(34)30-22(16-28)15-21-12-13-29-25(21)32)31-26(33)20-6-4-18(5-7-20)19-8-10-23(35-3)11-9-19/h4-11,16-17,21-22,24,28H,12-15H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)/b28-16+/t21?,22-,24-/m0/s1
InChIKey: MVIPPYQQIRTMRC-PWQVLWCDSA-N
SMILES:
SoftwareSMILES
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(cc3)OC
ACDLabs 12.01COc1ccc(cc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N
CACTVS 3.385COc1ccc(cc1)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]-4'-methoxy[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).