BioLiP

PDB

BioLiP

PDB CCD ID:

PJT

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O3 S

InChI:

InChI=1S/C20H21N3O3S/c1-13-12-16-17(24)20(25)6-7-23(19(20)21-18(16)27-13)15-4-2-14(3-5-15)22-8-10-26-11-9-22/h2-5,12,25H,6-11H2,1H3/t20-/m1/s1

InChIKey:

KUIAFBSRBMWQQP-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.7	Cc1cc2c(s1)N=C3[C@](C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O
CACTVS 3.385	Cc1sc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.7	Cc1cc2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N5CCOCC5)O

Name:

(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-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).