BioLiP

PDB

BioLiP

PDB CCD ID:

V7H

Number of entries in BioLiP:

Chemical formula:

C28 H28 N2 O7

InChI:

InChI=1S/C28H28N2O7/c31-24(32)13-11-21-17-36-26-23(37-21)12-10-20(25(26)28(34)35)16-29-15-19-8-4-5-9-22(19)27(33)30-14-18-6-2-1-3-7-18/h1-10,12,21,29H,11,13-17H2,(H,30,33)(H,31,32)(H,34,35)/t21-/m0/s1

InChIKey:

XIYPVINZCFCPIP-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
ACDLabs 12.01	O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNCc4ccccc4C(=O)NCc3ccccc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385	OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O

Name:

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

ZINC:

ZINC000098209521

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).