BioLiP

PDB

BioLiP

PDB CCD ID:

Q4I

Number of entries in BioLiP:

Chemical formula:

C68 H64 N12 O16 S

InChI:

InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)

InChIKey:

QYOLDZJQZAEMKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)COc1cc(nc2c1cccc2NC(=O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC(=O)O)C(=O)O
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10

Name:

8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid