SEQ2FUN

BioLiP

PDB CCD ID: A1CA2
Number of entries in BioLiP: 1
Chemical formula: C25 H41 N O3 S
InChI: InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/t24-/m0/s1
InChIKey: PKFBJSDMCRJYDC-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=CCCC(=CCCC(=CCCC(=CCSCC(C(=O)O)NC(=O)C)C)C)C)C
OpenEye OEToolkits 3.1.0.0CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSC[CH](NC(C)=O)C(O)=O
CACTVS 3.385CC(C)=CCCC(/C)=C\CC\C(C)=C/CCC(/C)=C\CSC[C@H](NC(C)=O)C(O)=O
ACDLabs 14.52O=C(C)NC(CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C(=O)O
Name:N-acetyl-S-geranylgeranyl-L-cysteine;
N-acetyl-S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine
ChEMBL: CHEMBL1407110
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).