SEQ2FUN

BioLiP

PDB CCD ID: DFK
Number of entries in BioLiP: 1
Chemical formula: C21 H34 N6 O3
InChI: InChI=1S/C21H34N6O3/c1-14(28)17(9-5-11-25-21(23)24)26-19(29)18-10-6-12-27(18)20(30)16(22)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18,28H,5-6,9-13,22H2,1H3,(H,26,29)(H4,23,24,25)/t14?,16-,17+,18+/m1/s1
InChIKey: YKABSBOIBVOPTK-LVQSNCFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(C)O)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N
ACDLabs 10.04O=C(NC(CCCNC(=[N@H])N)C(O)C)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.341C[C@@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2
CACTVS 3.341C[CH](O)[CH](CCCNC(N)=N)NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
Name:D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE;
D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE
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).