BioLiP

PDB

BioLiP

PDB CCD ID:

A03

Number of entries in BioLiP:

Chemical formula:

C37 H63 N17 O9

InChI:

InChI=1S/C37H63N17O9/c1-20(51-23(55)12-4-2-7-15-45-34(62)28-26(57)27(58)35(63-28)54-19-50-25-29(38)48-18-49-31(25)54)32(60)44-14-6-3-5-13-24(56)52-22(11-9-17-47-37(42)43)33(61)53-21(30(39)59)10-8-16-46-36(40)41/h18-22,26-28,35,57-58H,2-17H2,1H3,(H2,39,59)(H,44,60)(H,45,62)(H,51,55)(H,52,56)(H,53,61)(H2,38,48,49)(H4,40,41,46)(H4,42,43,47)/t20-,21-,22-,26+,27-,28+,35-/m1/s1

InChIKey:

SOPDRJHPMMUFQM-ZUGNLIAKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370	C[CH](NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(N)=O
ACDLabs 12.01	O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)C)CCCNC(=[N@H])N)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.0	CC(C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)CCCCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370	C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O

Name:

(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide;
ARC-1039

ChEMBL:

CHEMBL505949

ZINC:

ZINC000169291475