BioLiP

PDB

BioLiP

PDB CCD ID:

RIF

Number of entries in BioLiP:

Chemical formula:

C49 H65 N3 O15

InChI:

InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1

InChIKey:

CHVBGOATCBIEAJ-XFPQHQHISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CO[C@H]1\C=C\O[C@@]2(C)OC3=C([C@H]4[C@H](C(=C3C)O)C(=C(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)COC(=O)CC5=CN(C)C=CC5)[C@@H]1C)C)C(=C4O)N6CCOCC6)O)C2=O
ACDLabs 10.04	O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
OpenEye OEToolkits 1.5.0	CC1C=CC=C(C(=O)NC2=C(C3C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)C
OpenEye OEToolkits 1.5.0	C[C@H]1\C=C\C=C(/C(=O)NC2=C(C3C(C4=C(C(=C3O)C)O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)\C
CACTVS 3.341	CO[CH]1C=CO[C]2(C)OC3=C([CH]4[CH](C(=C3C)O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)COC(=O)CC5=CN(C)C=CC5)[CH]1C)C)C(=C4O)N6CCOCC6)O)C2=O

Name:

RIFAMYCIN CGP 4832