BioLiP

PDB

BioLiP

PDB CCD ID:

CW4

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O2

InChI:

InChI=1S/C16H16N2O2/c1-4-11-9-17-10-18(11)14-12-7-5-6-8-13(12)15(19)20-16(14,2)3/h4-10,14H,1H2,2-3H3/t14-/m1/s1

InChIKey:

OENGIJBYVFYSCZ-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C
OpenEye OEToolkits 2.0.6	CC1(C(c2ccccc2C(=O)O1)n3cncc3C=C)C
ACDLabs 12.01	c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C
CACTVS 3.385	CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C=C
OpenEye OEToolkits 2.0.6	CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C=C)C

Name:

(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one

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).