BioLiP

PDB

BioLiP

PDB CCD ID:

4VW

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O5

InChI:

InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1

InChIKey:

RIYOWUZQAXSMBW-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
OpenEye OEToolkits 1.9.2	CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
CACTVS 3.385	CC(C)C[C@H](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
ACDLabs 12.01	O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3
CACTVS 3.385	CC(C)C[CH](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O

Name:

5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000095920994

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).