SEQ2FUN

BioLiP

PDB CCD ID: 3AI
Number of entries in BioLiP: 1
Chemical formula: C23 H38 N4 O4 S
InChI: InChI=1S/C23H38N4O4S/c1-5-15(2)20(23(30)31)27-21(28)16(3)26-22(29)19(11-12-32-4)25-14-18(24)13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,5,11-14,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t15-,16-,18-,19+,20-/m0/s1
InChIKey: WTDYTUSSFIIXMV-HNULKUCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@H](Cc1ccccc1)N
ACDLabs 12.01O=C(O)C(NC(=O)C(NC(=O)C(NCC(N)Cc1ccccc1)CCSC)C)C(C)CC
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NCC(Cc1ccccc1)N
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH](CCSC)NC[CH](N)Cc1ccccc1)C(O)=O
Name:N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine
ZINC: ZINC000033922546
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).