BioLiP

PDB

BioLiP

PDB CCD ID:

VL4

Number of entries in BioLiP:

Chemical formula:

C27 H32 N2 O7

InChI:

InChI=1S/C27H32N2O7/c1-29(14-18-7-2-3-8-21(18)26(32)28-13-17-5-4-6-17)15-19-9-11-22-25(24(19)27(33)34)35-16-20(36-22)10-12-23(30)31/h2-3,7-9,11,17,20H,4-6,10,12-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1

InChIKey:

LOEPUEZHCDNOEG-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
ACDLabs 12.01	O=C(NCC1CCC1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.9.2	CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385	CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
CACTVS 3.385	CN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O

Name:

(2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

ZINC:

ZINC000095921395

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).