SEQ2FUN

BioLiP

PDB CCD ID: G0J
Number of entries in BioLiP: 1
Chemical formula: C29 H36 N4 O3
InChI: InChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)21-31-26(18-23-13-8-5-9-14-23)27(34)32-20-24-15-10-16-30-19-24/h4-16,19,25-26,31H,17-18,20-21H2,1-3H3,(H,32,34)(H,33,35)/t25-,26+/m0/s1
InChIKey: RLXQYSRXFSZPNG-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCc3cccnc3
ACDLabs 12.01C(=O)(C(Cc1ccccc1)NCC(NC(=O)OC(C)(C)C)Cc2ccccc2)NCc3cccnc3
Name:Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide
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).