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BioLiP

PDB CCD ID: SY2
Number of entries in BioLiP: 6
Chemical formula: C24 H41 N5 O6
InChI: InChI=1S/C24H41N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h10-11,13-17,19-20H,7-9,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/t16-,17+,19+,20+/m1/s1
InChIKey: AIMDTYKFJMYVNG-UMGGQSCQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)C=C1)NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C
ACDLabs 10.04O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCCC1)C(C)C)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H]1C=CC(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O
CACTVS 3.341CC(C)[C@@H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O
Name:N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine;
Syringolin B
ZINC: ZINC000263620236
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)(download the PDF file).
  • 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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