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BioLiP

PDB CCD ID: 5WC
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F N6 O3
InChI: InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1
InChIKey: YAALCKJNOOFODD-SKNMWMDOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(c1cccc(c1F)Cl)NC(=O)C2CC3CC3N2C(=O)Cn4c5cnccc5c(n4)C(=O)N
OpenEye OEToolkits 2.0.4C[C@H](c1cccc(c1F)Cl)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn4c5cnccc5c(n4)C(=O)N
CACTVS 3.385C[CH](NC(=O)[CH]1C[CH]2C[CH]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F
CACTVS 3.385C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F
Name:1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
ChEMBL: CHEMBL3678914
ZINC: ZINC000143957115
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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