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BioLiP

PDB CCD ID: YRP
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl F2 N3 O
InChI: InChI=1S/C22H20ClF2N3O/c1-11(22(29)27-13-4-2-12(23)3-5-13)21-15-6-14(7-16(15)21)28-10-26-19-8-17(24)18(25)9-20(19)28/h2-5,8-11,14-16,21H,6-7H2,1H3,(H,27,29)/t11-,14-,15-,16+,21+/m1/s1
InChIKey: FVIXADGZFNVGRM-IDJJVQAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1C2C1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)Cl
OpenEye OEToolkits 2.0.7C[C@H](C1[C@H]2[C@@H]1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)Cl
CACTVS 3.385C[CH]([CH]1[CH]2C[CH](C[CH]12)n3cnc4cc(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5
CACTVS 3.385C[C@H]([C@H]1[C@@H]2C[C@H](C[C@H]12)n3cnc4cc(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5
ACDLabs 12.01Clc1ccc(cc1)NC(=O)C(C)C1C2CC(CC21)n1cnc2cc(F)c(F)cc21
Name:(2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide
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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