SEQ2FUN

BioLiP

PDB CCD ID: SJ1
Number of entries in BioLiP: 1
Chemical formula: C17 H32 N6 O6
InChI: InChI=1S/C17H32N6O6/c1-10(2)9-29-17(28)23-13(8-25)15(27)21-11(3)14(26)22-12(7-24)5-4-6-20-16(18)19/h7,10-13,25H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)(H4,18,19,20)/t11-,12-,13+/m0/s1
InChIKey: SKCVKPRTPPHGAU-RWMBFGLXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C=O
ACDLabs 10.04O=C(NC(C(=O)NC(C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C=O)NC(=O)C(C)NC(=O)C(CO)NC(=O)OCC(C)C
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCC(C)C
CACTVS 3.341CC(C)COC(=O)N[CH](CO)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=N)C=O
Name:N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
ZINC: ZINC000016051598
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).