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BioLiP

PDB CCD ID: L2A
Number of entries in BioLiP: 0
Chemical formula: C30 H51 N5 O8
InChI: InChI=1S/C30H51N5O8/c1-18(2)15-20-24(38)33-21(16-19(3)4)26(40)35-30(6,28(42)43)14-12-10-8-7-9-11-13-29(5,31)27(41)34-22(17-23(36)37)25(39)32-20/h7-8,18-22H,9-17,31H2,1-6H3,(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,37)(H,42,43)/b8-7+/t20-,21-,22-,29-,30-/m0/s1
InChIKey: LHANMAUMFDZWEI-WDKISMIESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)(C)CCCC=CCCC1)CC(=O)O)CC(C)C)CC(C)C)C
CACTVS 3.341CC(C)C[CH]1NC(=O)[CH](CC(O)=O)NC(=O)[C](C)(N)CCCC=CCCC[C](C)(NC(=O)[CH](CC(C)C)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC1C(=O)NC(CCCC=CCCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)O)(C)N)(C)C(=O)O
CACTVS 3.341CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@](C)(N)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H]1C(=O)N[C@](CCC\C=C\CCC[C@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)(C)N)(C)C(=O)O
Name:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
ZINC: ZINC000058638722
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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