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BioLiP

PDB CCD ID: 10J
Number of entries in BioLiP: 2
Chemical formula: C25 H21 N5 O2 S
InChI: InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1
InChIKey: POOXGNGZUXTIQE-CPJSRVTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)C(=O)c3ccccc3)c4cc(cs4)c5cccc(c5)C#N
CACTVS 3.370CN1C(=N)N[C]2(CN(C[CH]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N
ACDLabs 12.01O=C(c1ccccc1)N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C
OpenEye OEToolkits 1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)C(=O)c5ccccc5
CACTVS 3.370CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N
Name:3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
ChEMBL: CHEMBL2178145
ZINC: ZINC000034787145
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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