BioLiP

PDB

BioLiP

PDB CCD ID:

LK7

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O4

InChI:

InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1

InChIKey:

ZYKSDPVHVMSKIL-IIHMJNQGSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)C(=CC)C=O
CACTVS 3.341	CO[C@H]1CCC[C@@H]2[C@@H](NC(=C12)C(O)=O)C(=C/C)\C=O
ACDLabs 10.04	O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O
OpenEye OEToolkits 1.5.0	CC=C(C=O)[C@H]1[C@H]2CCC[C@@H](C2=C(N1)C(=O)O)OC
OpenEye OEToolkits 1.5.0	CC=C(C=O)C1C2CCCC(C2=C(N1)C(=O)O)OC

Name:

(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

DrugBank:

DB08110

ZINC:

ZINC000100036348

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).