BioLiP

PDB

BioLiP

PDB CCD ID:

A1H02

Number of entries in BioLiP:

Chemical formula:

C19 H24 Cl N5 O3 S

InChI:

InChI=1S/C19H24ClN5O3S/c1-19(2,28)18-22-24(10-16(26)21-11-5-4-6-23(3)9-11)17(27)13-7-14-12(25(13)18)8-15(20)29-14/h7-8,11,28H,4-6,9-10H2,1-3H3,(H,21,26)

InChIKey:

AXAOJXUYQVCGBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC[CH](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O
OpenEye OEToolkits 2.0.7	CC(C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)NC4CCCN(C4)C)O
OpenEye OEToolkits 2.0.7	CC(C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)N[C@@H]4CCCN(C4)C)O
CACTVS 3.385	CN1CCC[C@H](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O

Name:

2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide

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).