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BioLiP

PDB CCD ID: 474
Number of entries in BioLiP: 2
Chemical formula: C22 H30 F2 N6 O2
InChI: InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1
InChIKey: JNAZOMVWUGPITI-LNMJFAINSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC4(F)CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1ccc2ncnn2c1)CC3)C4
OpenEye OEToolkits 1.5.0CN(C)C(=O)[C@@H](C1CCC(CC1)c2ccc3ncnn3c2)[C@@H](C(=O)N4CCC(C4)(F)F)N
CACTVS 3.341CN(C)C(=O)[CH]([CH](N)C(=O)N1CCC(F)(F)C1)[CH]2CC[CH](CC2)c3ccc4ncnn4c3
CACTVS 3.341CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)[C@H]2CC[C@@H](CC2)c3ccc4ncnn4c3
OpenEye OEToolkits 1.5.0CN(C)C(=O)C(C1CCC(CC1)c2ccc3ncnn3c2)C(C(=O)N4CCC(C4)(F)F)N
Name:(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE;
6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL)-1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM
ChEMBL: CHEMBL437557
DrugBank: DB07092
ZINC: ZINC000100071168
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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