BioLiP

PDB

BioLiP

PDB CCD ID:

A1EEN

Number of entries in BioLiP:

Chemical formula:

C25 H25 N3 O7

InChI:

InChI=1S/C25H25N3O7/c1-15(2)12-20(26-25(33)34-14-17-6-4-3-5-7-17)23(31)35-18-10-8-16(9-11-18)13-19-21(29)27-24(32)28-22(19)30/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,33)(H2,27,28,29,30,32)/t20-/m0/s1

InChIKey:

RKVHWPXSRBFIBY-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)Oc1ccc(cc1)C=C2C(=O)NC(=O)NC2=O)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)Oc1ccc(cc1)C=C2C(=O)NC(=O)NC2=O)NC(=O)OCc3ccccc3
CACTVS 3.385	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O

Name:

[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

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).