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BioLiP

PDB CCD ID: S7X
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl F N5 O3
InChI: InChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1
InChIKey: CNXBYALMVOPTMF-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(nn2CC(=O)N3CCCC3C(=O)NCc4cccc(c4F)Cl)C(=O)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(nn2CC(=O)N3CCC[C@H]3C(=O)NCc4cccc(c4F)Cl)C(=O)N
CACTVS 3.385NC(=O)c1nn(CC(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14
CACTVS 3.385NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14
ACDLabs 12.01Clc1cccc(CNC(=O)C2CCCN2C(=O)Cn2nc(c3ccccc32)C(N)=O)c1F
Name:1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
ChEMBL: CHEMBL5219728
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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