BioLiP

PDB

BioLiP

PDB CCD ID:

LD1

Number of entries in BioLiP:

Chemical formula:

C18 H13 N5 O2 S

InChI:

InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1

InChIKey:

PAZOXNQSXSODTC-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
CACTVS 3.370	O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[CH]3c5ccccc5
ACDLabs 12.01	O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5
OpenEye OEToolkits 1.7.2	c1ccc(cc1)[C@H]2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
CACTVS 3.370	O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5

Name:

6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one

ZINC:

ZINC000060292678

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).