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BioLiP

PDB CCD ID: 39D
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N5 O2
InChI: InChI=1S/C26H31N5O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33)/t18-,21-,22-/m0/s1
InChIKey: UXCQKLRVLBOFGG-NYVOZVTQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
ACDLabs 12.01O=C(NC(c1nc(cn1)c2ccc(C(=O)N)cc2)Cc3ccccc3)C4CCC(CN)CC4
CACTVS 3.385NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN
Name:4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
ChEMBL: CHEMBL3547696
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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