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BioLiP

PDB CCD ID: 7IM
Number of entries in BioLiP: 9
Chemical formula: C29 H46 N4 O10
InChI: InChI=1S/C29H46N4O10/c1-15(2)13-20(22(37)11-12-34)30-27(40)23(17(4)35)33-28(41)24(18(5)36)32-26(39)16(3)25(38)31-21(29(42)43)14-19-9-7-6-8-10-19/h6-10,15-18,20-24,34-37H,11-14H2,1-5H3,(H,30,40)(H,31,38)(H,32,39)(H,33,41)(H,42,43)/t16-,17+,18-,20+,21+,22+,23+,24+/m1/s1
InChIKey: AENNWPPXJYCTJY-JYDWQXCDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(CCO)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C)C(=O)NC(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)[C@H](CCO)O)NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)C(=O)N[CH](Cc1ccccc1)C(O)=O)[CH](C)O)[CH](C)O)[CH](O)CCO
ACDLabs 12.01O=C(NC(CC(C)C)C(O)CCO)C(NC(=O)C(NC(=O)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)C(O)C)C(O)C
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO
Name:N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide;
Macyranone-A
ZINC: ZINC000263620231
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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