BioLiP

PDB

BioLiP

PDB CCD ID:

J42

Number of entries in BioLiP:

Chemical formula:

C58 H97 Br N8 O24 S

InChI:

InChI=1S/C58H97BrN8O24S/c59-43-8-9-44(63-56(76)62-13-4-3-5-45(54(72)73)64-57(77)65-46(55(74)75)10-11-52(70)71)48(41-43)91-18-15-61-51(69)12-16-79-19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-40-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-80-17-14-60-50(68)7-2-1-6-49-53-47(42-92-49)66-58(78)67-53/h8-9,41,45-47,49,53H,1-7,10-40,42H2,(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H2,62,63,76)(H2,64,65,77)(H2,66,67,78)/t45-,46-,47-,49-,53-/m0/s1

InChIKey:

GEHJWUZNJRAVQB-HJXABITDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Br)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Br)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O
CACTVS 3.385	OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccc(Br)cc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O

Name:

ChEMBL:

CHEMBL3309681