BioLiP

PDB

BioLiP

PDB CCD ID:

7NV

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O6

InChI:

InChI=1S/C23H27N3O6/c1-3-4-12-24-21(27)19(15-8-6-5-7-9-15)25-23(30)26(2)13-16-10-11-17-20(32-14-31-17)18(16)22(28)29/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t19-/m0/s1

InChIKey:

LNHFUNPGWROCBL-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCCNC(=O)[C@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
OpenEye OEToolkits 1.9.2	CCCCNC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
CACTVS 3.385	CCCCNC(=O)[CH](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
ACDLabs 12.01	O=C(NCCCC)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
CACTVS 3.385	CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3

Name:

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

ZINC:

ZINC000095921225

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).