BioLiP

PDB

BioLiP

PDB CCD ID:

1BT

Number of entries in BioLiP:

Chemical formula:

C23 H18 N8 S

InChI:

InChI=1S/C23H18N8S/c1-13-8-15(4-3-7-24)9-14(2)19(13)29-23-30-21-20(25-11-26-21)22(31-23)28-16-5-6-18-17(10-16)27-12-32-18/h3-6,8-12H,1-2H3,(H3,25,26,28,29,30,31)/b4-3+

InChIKey:

FZDPEDQCVGYRLP-ONEGZZNKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc5c(c4)ncs5)nc[nH]3)C)C=CC#N
OpenEye OEToolkits 1.7.6	Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc5c(c4)ncs5)nc[nH]3)C)/C=C/C#N
CACTVS 3.370	Cc1cc(C=CC#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4ccc5scnc5c4)n2
ACDLabs 12.01	N#C\C=C\c1cc(c(c(c1)C)Nc3nc2c(ncn2)c(n3)Nc4cc5ncsc5cc4)C
CACTVS 3.370	Cc1cc(\C=C\C#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4ccc5scnc5c4)n2

Name:

(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile

ZINC:

ZINC000095921079

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).