BioLiP

PDB

BioLiP

PDB CCD ID:

DCH

Number of entries in BioLiP:

Chemical formula:

C26 H31 N3 O3

InChI:

InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3

InChIKey:

LOYXUXZQQVEADT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)OC4CCNC4
CACTVS 3.341	CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3
OpenEye OEToolkits 1.5.0	CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O[C@H]4CCNC4
ACDLabs 10.04	O=C(OCC)C(c2ccc(OC1CCNC1)cc2)Cc4cc3cc(ccc3cc4)C(N)N
CACTVS 3.341	CCOC(=O)[CH](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3

Name:

3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER

DrugBank:

DB07639

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).