BioLiP

PDB

BioLiP

PDB CCD ID:

ETR

Number of entries in BioLiP:

Chemical formula:

C22 H33 N O

InChI:

InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+

InChIKey:

WKYDOCGICAMTKE-NBIQJRODSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
OpenEye OEToolkits 1.5.0	CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C
ACDLabs 10.04	O=C(NCC)\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C
OpenEye OEToolkits 1.5.0	CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
CACTVS 3.341	CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

Name:

N-ETHYL RETINAMIDE

ChEMBL:

CHEMBL418471

DrugBank:

DB03917

ZINC:

ZINC000012504028

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).