BioLiP Library

PDB

BioLiP

PDB CCD ID:

A02

Number of entries in BioLiP:

Chemical formula:

C40 H70 N18 O9

InChI:

InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1

InChIKey:

LIYNJKNSBUCWCZ-SAPGASOESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N
CACTVS 3.370	NCCCC[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)CCCCN)CCCNC(=[N@H])N)CCCNC(=[N@H])N
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](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370	NCCCC[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)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide;
ARC-1012

ChEMBL:

CHEMBL297394

ZINC:

ZINC000169360772