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BioLiP

PDB CCD ID: 641
Number of entries in BioLiP: 1
Chemical formula: C17 H20 Cl2 N2 O2
InChI: InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1
InChIKey: YUFADRZDHJKVOT-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1cc(cc(Cl)c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
OpenEye OEToolkits 1.5.0c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3
OpenEye OEToolkits 1.5.0c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3
CACTVS 3.341Clc1cc(Cl)cc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)c1
CACTVS 3.341Clc1cc(Cl)cc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1
Name:(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE
DrugBank: DB07188
ZINC: ZINC000001103943
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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