BioLiP

PDB

BioLiP

PDB CCD ID:

7YP

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O5

InChI:

InChI=1S/C19H23N3O5/c1-26-18(13-4-6-15(23)7-5-13)19(25)22-10-14-3-2-12(9-20)8-16(14)27-11-17(21)24/h2-8,18,23H,9-11,20H2,1H3,(H2,21,24)(H,22,25)/t18-/m0/s1

InChIKey:

ZCVNZLWWFYCDGA-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN
CACTVS 3.385	CO[CH](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2
CACTVS 3.385	CO[C@H](C(=O)NCc1ccc(CN)cc1OCC(N)=O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6	CO[C@@H](c1ccc(cc1)O)C(=O)NCc2ccc(cc2OCC(=O)N)CN

Name:

(2~{S})-~{N}-[[4-(aminomethyl)-2-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxy-ethanami de;
N-[[4-(aminomethyl)-2-(2-amino-2-oxoethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-2-methoxyacetamide

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).