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BioLiP

PDB CCD ID: 1RL
Number of entries in BioLiP: 2
Chemical formula: C49 H61 N3 O13
InChI: InChI=1S/C49H61N3O13/c1-12-52(13-2)21-23-61-32-18-15-19-33-37(32)50-38-34-35-42(56)29(8)45-36(34)47(58)49(10,65-45)62-22-20-31(60-11)26(5)44(63-30(9)53)28(7)41(55)27(6)40(54)24(3)16-14-17-25(4)48(59)51-39(43(35)57)46(38)64-33/h14-20,22,24,26-28,31,40-41,44,54-56H,12-13,21,23H2,1-11H3,(H,51,59)/b16-14?,22-20+,25-17-/t24-,26+,27+,28+,31-,40-,41+,44+,49-/m0/s1
InChIKey: NCYSEZCFZIFVEB-WLRQHHRRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C6c5c1OC6(OC=CC(OC)C(C)C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)NC=2C(=O)c(c(O)c1C)c5C3=Nc4c(OC=23)cccc4OCCN(CC)CC)C)C)C
OpenEye OEToolkits 1.7.6CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)C(O6)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O
CACTVS 3.370CCN(CC)CCOc1cccc2OC3=C4NC(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)\C=C\O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C
OpenEye OEToolkits 1.7.6CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6)(O/C=C/C([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O
CACTVS 3.370CCN(CC)CCOc1cccc2OC3=C4NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C
Name:Benzoxazinorifamycin-2b
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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