SEQ2FUN

BioLiP

PDB CCD ID: OK4
Number of entries in BioLiP: 1
Chemical formula: C19 H32 N6 O5
InChI: InChI=1S/C19H32N6O5/c1-10(2)16(17(20)28)25-19(30)14(24-18(29)11(3)22-12(4)27)6-5-7-15-21-8-13(9-26)23-15/h8,10-11,14,16,26H,5-7,9H2,1-4H3,(H2,20,28)(H,21,23)(H,22,27)(H,24,29)(H,25,30)/t11-,14-,16-/m0/s1
InChIKey: QZMKEXBPFOEOMP-PJODQICGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(C)NC(C)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)CCCc1nc(CO)cn1
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](CCCc1[nH]c(CO)cn1)NC(=O)[C@H](C)NC(C)=O)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N)NC(=O)C(CCCc1[nH]c(cn1)CO)NC(=O)C(C)NC(=O)C
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@@H](CCCc1[nH]c(cn1)CO)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C
CACTVS 3.385CC(C)[CH](NC(=O)[CH](CCCc1[nH]c(CO)cn1)NC(=O)[CH](C)NC(C)=O)C(N)=O
Name:N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide
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).