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BioLiP

PDB CCD ID: 524
Number of entries in BioLiP: 2
Chemical formula: C22 H31 F N6 O2
InChI: InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1
InChIKey: ZPWDKZWKUOYOHA-UKSSEWCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C(=O)[C@@H](C1CCC(CC1)c2cccc3n2ncn3)[C@@H](C(=O)N4CC[C@@H](C4)F)N
CACTVS 3.341CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34
CACTVS 3.341CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)c3cccc4ncnn34
OpenEye OEToolkits 1.5.0CN(C)C(=O)C(C1CCC(CC1)c2cccc3n2ncn3)C(C(=O)N4CCC(C4)F)N
ACDLabs 10.04FC4CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1cccc2ncnn12)CC3)C4
Name:(2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE;
5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIA ZOLO[1,5-A]PYRIDIN-1-IUM
ChEMBL: CHEMBL400841
DrugBank: DB07135
ZINC: ZINC000100071163
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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