SEQ2FUN

BioLiP

PDB CCD ID: A1ALL
Number of entries in BioLiP: 1
Chemical formula: C26 H31 F N4 O3
InChI: InChI=1S/C26H31FN4O3/c1-16(2)13-23(26(34)30-22(15-28)14-20-11-12-29-24(20)32)31-25(33)19-5-3-17(4-6-19)18-7-9-21(27)10-8-18/h3-10,15-16,20,22-23,28H,11-14H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/t20-,22+,23-/m0/s1
InChIKey: UREDICMZMLAWQZ-WWNPGLIZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@@H](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)F
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)F
ACDLabs 12.01Fc1ccc(cc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[CH](C[CH]3CCNC3=O)C=N
Name:4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][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).