BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE4

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O

InChI:

InChI=1S/C10H14N2O/c1-6-10(7(2)12-11-6)8-3-4-9(13)5-8/h3-4,8-9,13H,5H2,1-2H3,(H,11,12)/t8-,9+/m0/s1

InChIKey:

GQAULXNKFCLCAG-DTWKUNHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)[C@@H]2C[C@@H](C=C2)O
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)C2CC(C=C2)O
CACTVS 3.385	Cc1[nH]nc(C)c1[CH]2C[CH](O)C=C2
CACTVS 3.385	Cc1[nH]nc(C)c1[C@@H]2C[C@H](O)C=C2

Name:

(1~{S},4~{R})-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)cyclopent-2-en-1-ol

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).