BioLiP

PDB

BioLiP

PDB CCD ID:

WOP

Number of entries in BioLiP:

Chemical formula:

C26 H25 N3 O6

InChI:

InChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1

InChIKey:

HIXYFFRMRKDFAZ-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](c3ccccc3)C(=O)NCc4ccccc4
CACTVS 3.385	CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@H](C(=O)NCc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.9.2	CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)NC(c3ccccc3)C(=O)NCc4ccccc4
ACDLabs 12.01	O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O
CACTVS 3.385	CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NCc3ccccc3)c4ccccc4

Name:

5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000098209579

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).