BioLiP

PDB

BioLiP

PDB CCD ID:

SB1

Number of entries in BioLiP:

Chemical formula:

C24 H39 N O6

InChI:

InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1

InChIKey:

VUCSBBBCFXBFFY-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O)C
CACTVS 3.341	CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[CH]2CCCCN2C(=O)C1=O
OpenEye OEToolkits 1.5.0	CC1(COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C
ACDLabs 10.04	O=C1OCCCCCCCCCCCC(=O)OCC(C(=O)C(=O)N2C1CCCC2)(C)C
CACTVS 3.341	CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O

Name:

(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE

ChEMBL:

CHEMBL1235837

DrugBank:

DB08520

ZINC:

ZINC000005963681

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).