BioLiP

PDB

BioLiP

PDB CCD ID:

OTQ

Number of entries in BioLiP:

Chemical formula:

C14 H13 N3 O4 S

InChI:

InChI=1S/C14H14N3O4S/c18-13-11-7-3-1-2-4-9(7)22-14(11)16-12(15-13)8-5-6-10(21-8)17(19)20/h5-6,12,16,19H,1-4H2,(H,15,18)/t12-/m0/s1

InChIKey:

MOKSPNCNIWVHBB-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(oc1[C@@H]2Nc3c(c4c(s3)CCCC4)C(=O)N2)[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1oc(cc1)[C@H]2NC(=O)c3c(N2)sc4CCCCc34
OpenEye OEToolkits 3.1.0.0	c1cc(oc1C2Nc3c(c4c(s3)CCCC4)C(=O)N2)[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1oc(cc1)[CH]2NC(=O)c3c(N2)sc4CCCCc34

Name:

(2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-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).