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BioLiP Library

PDB CCD ID: 665
Number of entries in BioLiP: 1
Chemical formula: C17 H21 Br N2 O2
InChI: InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
InChIKey: MVPIURCUINFSAB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Brc1cccc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)c1
CACTVS 3.341Brc1cccc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3
ACDLabs 10.04Brc1cccc(c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Name:(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
DrugBank: DB07192
ZINC: ZINC000000851723
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)(download the PDF file).
  • 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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