SEQ2FUN

BioLiP

PDB CCD ID: A1AWW
Number of entries in BioLiP: 4
Chemical formula: C28 H50 N4 O10 S
InChI: InChI=1S/C28H50N4O10S/c1-2-3-4-5-7-10-13-22(32(41)42)23(14-11-8-6-9-12-15-25(34)35)43-19-21(27(38)30-18-26(36)37)31-24(33)17-16-20(29)28(39)40/h20-23H,2-19,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)(H,39,40)/t20-,21-,22-,23+/m0/s1
InChIKey: LLKWVZVREBBXRU-CWBXHPNXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC[CH]([CH](CCCCCCCC(O)=O)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCCCCCCCC(C(CCCCCCCC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385CCCCCCCC[C@@H]([C@@H](CCCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O
ACDLabs 12.01O=C(NC(CSC(CCCCCCCC(=O)O)C(CCCCCCCC)[N+]([O-])=O)C(=O)NCC(=O)O)CCC(N)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
Name:L-gamma-glutamyl-S-[(8R,9S)-1-carboxy-9-nitroheptadecan-8-yl]-L-cysteinylglycine
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).