BioLiP

PDB

BioLiP

PDB CCD ID:

587

Number of entries in BioLiP:

Chemical formula:

C52 H76 N2 O13

InChI:

InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1

InChIKey:

APSPCHLQXFEUHG-CPBVNLROSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)C)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(C(O)C(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC
OpenEye OEToolkits 1.5.0	CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Oc5ccc6c(c5)ccn6C)C)O)C)OC)OC)C)O)C
CACTVS 3.341	CC[CH]1C=C(C)[CH](O)[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](Oc5ccc6n(C)ccc6c5)[CH](C4)OC
OpenEye OEToolkits 1.5.0	CC[C@@H]1C=C([C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)Oc5ccc6c(c5)ccn6C)/C)O)C)OC)OC)C)O)C
CACTVS 3.341	CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](Oc5ccc6n(C)ccc6c5)[C@@H](C4)OC

Name:

C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN;
L-709,587

DrugBank:

DB03621

ZINC:

ZINC000169290591