BioLiP

PDB

BioLiP

PDB CCD ID:

HVF

Number of entries in BioLiP:

Chemical formula:

C22 H31 N O4

InChI:

InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24-25H,7,10-12H2,1-4H3/b6-5+/t13-,14-,15+,16-,17-,22-/m1/s1

InChIKey:

YHKYFYCSTJGMID-OIKIKICYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC=C[CH]1C=C[CH]2C[CH](C)CC[CH]2[C]1(C)C(=O)C3=C(O)[CH](CO)N(C)C3=O
OpenEye OEToolkits 2.0.7	C/C=C/C1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C([C@H](N(C3=O)C)CO)O)C
CACTVS 3.385	C/C=C/[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C3=C(O)[C@@H](CO)N(C)C3=O
OpenEye OEToolkits 2.0.7	CC=CC1C=CC2CC(CCC2C1(C)C(=O)C3=C(C(N(C3=O)C)CO)O)C

Name:

Equisetin;
(2R)-4-[[(1S,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2H-pyrrol-5-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).