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BioLiP

PDB CCD ID: 70Y
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N4 O2
InChI: InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1
InChIKey: VBYHYTJHKFQNCE-CPJSRVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)N3C[CH](CC3=O)c4ccccc4)C(=N)N1
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C(=N)N1
OpenEye OEToolkits 1.9.2CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)N3CC(CC3=O)c4ccccc4)C
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)(C)C(C)C
ACDLabs 12.01O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4
Name:(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
ChEMBL: CHEMBL3401342
ZINC: ZINC000148377428
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)(download the PDF file).
  • 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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