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BioLiP

PDB CCD ID: I0I
Number of entries in BioLiP: 4
Chemical formula: C30 H34 N4 O2
InChI: InChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27+,30-/m0/s1
InChIKey: GYWZRASVOLJLOW-HAALKUMUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(C)(CC1=O)C(C)C)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)C1(CC(=O)N(C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C)c4ccccc4)C
OpenEye OEToolkits 2.0.7[H]/N=C/1\N[C@](CC(=O)N1[C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)(C)C(C)C
CACTVS 3.385CC(C)[C]1(C)CC(=O)N([CH](c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4)C(=N)N1
CACTVS 3.385CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1
Name:3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
ChEMBL: CHEMBL5197877
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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