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BioLiP

PDB CCD ID: MQH
Number of entries in BioLiP: 1
Chemical formula: C42 H62 N8 O7 S
InChI: InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
InChIKey: KSIZLOPUXFSFNR-XZNJZDOZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)C(C)C
CACTVS 3.385COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
CACTVS 3.385COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
OpenEye OEToolkits 2.0.7CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)C(C)C
Name:Bottromycin A2
ChEMBL: CHEMBL1256112
ZINC: ZINC000095544781
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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