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BioLiP

PDB CCD ID: 2NH
Number of entries in BioLiP: 2
Chemical formula: C36 H62 N4 O6 S2
InChI: InChI=1S/C36H62N4O6S2/c1-11-27(8)32(35(44)38-29(36(45)46)19-20-47-10)40-34(43)31(24(4)5)39-33(42)30(37-28(9)41)22-48-21-18-26(7)17-13-16-25(6)15-12-14-23(2)3/h14,16,18,24,27,29-32H,11-13,15,17,19-22H2,1-10H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)(H,45,46)/b25-16+,26-18+/t27-,29-,30-,31-,32-/m0/s1
InChIKey: LZZSZMJTHYOSLN-UNXIWMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)NC(=O)C
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC)C(C)C)CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[CH](CCSC)C(O)=O
Name:N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE
ZINC: ZINC000024638927
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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