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BioLiP

PDB CCD ID: UJ0
Number of entries in BioLiP: 1
Chemical formula: C19 H22 F2 N2 O2
InChI: InChI=1S/C19H22F2N2O2/c1-2-17(24)23(16-7-8-16)18(12-9-13(20)11-14(21)10-12)19(25)22-15-5-3-4-6-15/h2,9-11,15-16,18H,1,3-8H2,(H,22,25)/t18-/m1/s1
InChIKey: VMRIFQHBFDXKML-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
CACTVS 3.385Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
OpenEye OEToolkits 2.0.7C=CC(=O)N(C1CC1)C(c2cc(cc(c2)F)F)C(=O)NC3CCCC3
OpenEye OEToolkits 2.0.7C=CC(=O)N(C1CC1)[C@H](c2cc(cc(c2)F)F)C(=O)NC3CCCC3
Name:N-[(1R)-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N-cyclopropyl-prop-2-enamide
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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