BioLiP

PDB

BioLiP

PDB CCD ID:

HRB

Number of entries in BioLiP:

Chemical formula:

C17 H27 N3 O5

InChI:

InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-,15+,16+/m0/s1

InChIKey:

INPAKWNFLOQYEI-CAOSSQGBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCC1C(CC(O1)O)n2cc(nc2)CC(C(=O)O)NC(=O)C
CACTVS 3.341	CCCCC[C@H]1O[C@@H](O)C[C@@H]1n2cnc(C[C@H](NC(C)=O)C(O)=O)c2
OpenEye OEToolkits 1.5.0	CCCCC[C@@H]1[C@H](C[C@@H](O1)O)n2cc(nc2)C[C@@H](C(=O)O)NC(=O)C
CACTVS 3.341	CCCCC[CH]1O[CH](O)C[CH]1n2cnc(C[CH](NC(C)=O)C(O)=O)c2
ACDLabs 10.04	O=C(O)C(NC(=O)C)Cc1ncn(c1)C2C(OC(O)C2)CCCCC

Name:

N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE

ZINC:

ZINC000016051929

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).