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BioLiP Library

PDB CCD ID: 70X
Number of entries in BioLiP: 2
Chemical formula: C23 H28 N4 O2
InChI: InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKey: OFTSPVADFMQIGQ-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
OpenEye OEToolkits 1.9.2CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccccc3)C
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)C(=O)NCc3ccccc3)(C)C(C)C
ACDLabs 12.01O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C
Name:N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
ChEMBL: CHEMBL3401341
ZINC: ZINC000148337314
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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