BioLiP

PDB

BioLiP

PDB CCD ID:

V69

Number of entries in BioLiP:

Chemical formula:

C23 H43 N3 O5

InChI:

InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1

InChIKey:

RKQBXGIWUUASPA-ZCNNSNEGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)CC(C)C)CO
OpenEye OEToolkits 2.0.6	CCCCC[C@@H]1CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO
CACTVS 3.385	CCCCC[C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)O1
ACDLabs 12.01	CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O
CACTVS 3.385	CCCCC[CH]1CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)O1

Name:

(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

ZINC:

ZINC000584905710

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).