SEQ2FUN

BioLiP

PDB CCD ID: G1D
Number of entries in BioLiP: 1
Chemical formula: C30 H38 N4 O3
InChI: InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)34-26(19-23-11-6-4-7-12-23)22-33-27(20-24-13-8-5-9-14-24)28(35)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27,33H,16,18-20,22H2,1-3H3,(H,32,35)(H,34,36)/t26-,27+/m0/s1
InChIKey: YWYQRVKPXANWKY-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(C(NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)NCCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
Name:Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-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).