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BioLiP

PDB CCD ID: 10Q
Number of entries in BioLiP: 2
Chemical formula: C24 H19 N7 O S
InChI: InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
InChIKey: LWVMTILRDSZVMA-CYFREDJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)C#N
CACTVS 3.370CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N
CACTVS 3.370CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N
ACDLabs 12.01N#Cc1cccnc1N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)C#N)c4cc(cs4)c5cccc(c5)C#N
Name:2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile
ChEMBL: CHEMBL2178713
ZINC: ZINC000095575064
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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