BioLiP

PDB

BioLiP

PDB CCD ID:

WU6

Number of entries in BioLiP:

Chemical formula:

C26 H32 N4 O6

InChI:

InChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1

InChIKey:

BBIKGMAYADRVGI-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
CACTVS 3.385	CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
OpenEye OEToolkits 2.0.7	CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
ACDLabs 12.01	O=C(OC)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
OpenEye OEToolkits 2.0.7	CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC

Name:

methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate

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).