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BioLiP

PDB CCD ID: 13W
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O S
InChI: InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKey: MLNWGLXMDFUREO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N
CACTVS 3.370CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@](CC(=O)N1C)(C)c2cc(cs2)c3cccc(c3)C#N
OpenEye OEToolkits 1.7.6CC1(CC(=O)N(C(=N)N1)C)c2cc(cs2)c3cccc(c3)C#N
ACDLabs 12.01O=C3N(C(=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)C
Name:3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile
ChEMBL: CHEMBL2151138
ZINC: ZINC000035965205
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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