SEQ2FUN

BioLiP

PDB CCD ID: SD2
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N4 O5 S2
InChI: InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1
InChIKey: LNLWXWOYQHAKTD-ULQDDVLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CS
OpenEye OEToolkits 1.5.0CSCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2ccc(cc2)O)NC(=O)CS
ACDLabs 10.04O=C(NC(C(=O)N)CCSC)C2N(C(=O)C(NC(=O)CS)Cc1ccc(O)cc1)CCC2
CACTVS 3.341CSCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O
CACTVS 3.341CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O
Name:N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE
DrugBank: DB01883
ZINC: ZINC000033821516
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).