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BioLiP

PDB CCD ID: CM1
Number of entries in BioLiP: 3
Chemical formula: C36 H51 Fe N5 O12
InChI: InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,30?,31-;/m0./s1
InChIKey: FHVPNAZTTVYYAS-CKKHRVIESA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(NC2CCCCN(C2=O)O[Fe]34Oc5ccccc5C6=NC(CO6)C(=O)NC(CCCCN(O3)C(O4)C=CCCCCCCC(=O)O)C(=O)O1)O
OpenEye OEToolkits 1.5.0C[C@H]1CC(N[C@H]2CCCCN(C2=O)O[Fe@@]34Oc5ccccc5C6=N[C@@H](CO6)C(=O)N[C@@H](CCCCN(O3)C(O4)\C=C/CCCCCCC(=O)O)C(=O)O1)O
CACTVS 3.341C[C@H]1C[C@H](O)N[C@H]2CCCCN(O[Fe@]34O[C@@H](\C=C/CCCCCCC(O)=O)N(CCCC[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O
ACDLabs 10.04O=C3N4O[Fe]65Oc1ccccc1C=2OCC(N=2)C(=O)NC(C(=O)OC(C)CC(O)NC3CCCC4)CCCCN(O5)C(O6)\C=C/CCCCCCC(=O)O
CACTVS 3.341C[CH]1C[CH](O)N[CH]2CCCCN(O[Fe]34O[CH](C=CCCCCCCC(O)=O)N(CCCC[CH](NC(=O)[CH]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O
Name:CARBOXYMYCOBACTIN S
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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