BioLiP

PDB

BioLiP

PDB CCD ID:

L2X

Number of entries in BioLiP:

Chemical formula:

C28 H29 N3 O5

InChI:

InChI=1S/C28H29N3O5/c32-22-13-11-19(12-14-22)15-16-29-27(34)24-25(36-24)28(35)31-23(17-20-7-3-1-4-8-20)26(33)30-18-21-9-5-2-6-10-21/h1-14,23-25,32H,15-18H2,(H,29,34)(H,30,33)(H,31,35)/t23-,24-,25-/m0/s1

InChIKey:

ZMZQYVMNDRBKLO-SDHOMARFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCCc4ccc(cc4)O
CACTVS 3.385	Oc1ccc(CCNC(=O)[CH]2O[CH]2C(=O)N[CH](Cc3ccccc3)C(=O)NCc4ccccc4)cc1
CACTVS 3.385	Oc1ccc(CCNC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4ccccc4)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)NCc2ccccc2)NC(=O)C3C(O3)C(=O)NCCc4ccc(cc4)O

Name:

(2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide;
(2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide

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).