BioLiP

PDB

BioLiP

PDB CCD ID:

LK5

Number of entries in BioLiP:

Chemical formula:

C17 H27 N O4

InChI:

InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1

InChIKey:

WRBRCIHZCYLBFW-KYEXWDHISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCOC1CCCC2C1=C(NC2C(CC)C=O)C(=O)O
ACDLabs 10.04	O=CC(C2NC(=C1C(OCCCC)CCCC12)C(=O)O)CC
OpenEye OEToolkits 1.5.0	CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@@H](CC)C=O)C(=O)O
CACTVS 3.341	CCCCO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)[CH](CC)C=O
CACTVS 3.341	CCCCO[C@@H]1CCC[C@H]2[C@H](NC(=C12)C(O)=O)[C@@H](CC)C=O

Name:

(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

DrugBank:

DB08109

ZINC:

ZINC000100036343

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).