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BioLiP

PDB CCD ID: 1I8
Number of entries in BioLiP: 1
Chemical formula: C33 H41 Cl N6 O2
InChI: InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(NC2)C(=O)NC(Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6
CACTVS 3.385Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
CACTVS 3.385Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
Name:(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
ChEMBL: CHEMBL339053
ZINC: ZINC000036269777
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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