BioLiP

PDB

BioLiP

PDB CCD ID:

JK7

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O3

InChI:

InChI=1S/C15H17NO3/c17-12-11(16-15(18)8-4-3-5-8)13-9-6-1-2-7-10(9)14(12)19-13/h1-2,6-8,11-14,17H,3-5H2,(H,16,18)/t11-,12-,13-,14+/m0/s1

InChIKey:

NITMPJPGMLLPTI-XDQVBPFNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C4C(C(NC1C(C2c3ccccc3C1O2)O)=O)CC4
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C3C(C(C2O3)O)NC(=O)C4CCC4
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)[C@H]3[C@H]([C@@H]([C@@H]2O3)O)NC(=O)C4CCC4
CACTVS 3.385	O[C@H]1[C@H](NC(=O)C2CCC2)[C@H]3O[C@@H]1c4ccccc34
CACTVS 3.385	O[CH]1[CH](NC(=O)C2CCC2)[CH]3O[CH]1c4ccccc34

Name:

N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide

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).