BioLiP

PDB

BioLiP

PDB CCD ID:

UCZ

Number of entries in BioLiP:

Chemical formula:

C15 H18 Cl N3 O

InChI:

InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1

InChIKey:

YNWVFADWVLCOPU-MAUPQMMJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)[C@H](O)\C(=C/c1ccc(Cl)cc1)n2cncn2
OpenEye OEToolkits 2.0.6	CC(C)(C)C(C(=Cc1ccc(cc1)Cl)n2cncn2)O
OpenEye OEToolkits 2.0.6	CC(C)(C)[C@@H](/C(=C\c1ccc(cc1)Cl)/n2cncn2)O
CACTVS 3.385	CC(C)(C)[CH](O)C(=Cc1ccc(Cl)cc1)n2cncn2
ACDLabs 12.01	CC(C)(C)C(C(n1cncn1)=[C@H]c2ccc(cc2)Cl)O

Name:

(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

ChEMBL:

CHEMBL261837

ZINC:

ZINC000005353901

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).