BioLiP

PDB

BioLiP

PDB CCD ID:

7RD

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2 S

InChI:

InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1

InChIKey:

YWCFDTCBMVZYIG-ATWMFIQVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
OpenEye OEToolkits 1.9.2	CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C
OpenEye OEToolkits 1.9.2	C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C
CACTVS 3.385	C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
ACDLabs 12.01	O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C

Name:

(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE

ChEMBL:

CHEMBL4556828

ZINC:

ZINC000098208579

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).