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BioLiP

PDB CCD ID: 468
Number of entries in BioLiP: 1
Chemical formula: C18 H23 Cl N2 O2
InChI: InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKey: NJNMAZNXKKBTPS-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1c(Cl)cccc1NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2
ACDLabs 10.04Clc1cccc(c1C)NC(=O)C3CC(=O)N(C2CCCCC2)C3
OpenEye OEToolkits 1.5.0Cc1c(cccc1Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3
OpenEye OEToolkits 1.5.0Cc1c(cccc1Cl)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3
CACTVS 3.341Cc1c(Cl)cccc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2
Name:(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
DrugBank: DB07090
ZINC: ZINC000006700734
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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