BioLiP

PDB

BioLiP

PDB CCD ID:

MY1

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O5

InChI:

InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1

InChIKey:

JGMMFVVACJREFE-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NN(CC(O)=O)C(=O)C[CH](O)C(=O)N(Cc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN(Cc2ccccc2)C(=O)[C@H](CC(=O)N(CC(=O)O)N)O
ACDLabs 10.04	O=C(O)CN(N)C(=O)CC(O)C(=O)N(Cc1ccccc1)Cc2ccccc2
CACTVS 3.341	NN(CC(O)=O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN(Cc2ccccc2)C(=O)C(CC(=O)N(CC(=O)O)N)O

Name:

[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID

DrugBank:

DB08229

ZINC:

ZINC000053683031

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).