BioLiP

PDB

BioLiP

PDB CCD ID:

6L0

Number of entries in BioLiP:

Chemical formula:

C27 H46 N6 O9

InChI:

InChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+

InChIKey:

SHTNNSLDUIEFSM-LREOWRDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ON1CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
CACTVS 3.385	ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
OpenEye OEToolkits 2.0.4	C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC=CCCNC(=O)CCC(=O)N(CC1)O)O)O
OpenEye OEToolkits 2.0.4	C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O
ACDLabs 12.01	C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)NCCCCCN(C1=O)O)=O)O)=O)O)=O

Name:

(8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone

ZINC:

ZINC000584904849

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).