SEQ2FUN

BioLiP

PDB CCD ID: ZAI
Number of entries in BioLiP: 0
Chemical formula: C17 H29 N4 O9 P S
InChI: InChI=1S/C17H29N4O9PS/c1-9-14(22)13(10(6-20-9)7-30-31(27,28)29)15(21-12(8-32)17(25)26)19-5-3-2-4-11(18)16(23)24/h6,11-12,15,19,21-22,32H,2-5,7-8,18H2,1H3,(H,23,24)(H,25,26)(H2,27,28,29)/t11-,12+,15+/m0/s1
InChIKey: ZOOIRKLCYJDYSX-YWPYICTPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C(O)=O)N[C@H](CS)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)[C@H](NCCCC[C@@H](C(=O)O)N)N[C@H](CS)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C(O)=O)N[CH](CS)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C(NCCCCC(C(=O)O)N)NC(CS)C(=O)O)O
Name:(2~{S})-2-azanyl-6-[[(~{R})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]methyl]amino]hexanoic acid

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).