BioLiP

PDB

BioLiP

PDB CCD ID:

WSO

Number of entries in BioLiP:

Chemical formula:

C27 H36 N4 O3

InChI:

InChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)/t18-/m0/s1

InChIKey:

UOXKTTLWMUQDFC-SFHVURJKSA-N

SMILES:

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

Name:

(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

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).