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BioLiP

PDB CCD ID: EG7
Number of entries in BioLiP: 1
Chemical formula: C24 H26 Cl F2 N5 O2
InChI: InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1
InChIKey: YQQZZYYQTCPEAS-OYLFLEFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2ccc(c(n2)C[C@]3(CCN([C@@H](C3)C)Cc4cccc(c4F)Cl)C(=O)O)F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2ccc(c(n2)CC3(CCN(C(C3)C)Cc4cccc(c4F)Cl)C(=O)O)F
CACTVS 3.385C[C@@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O
ACDLabs 12.01c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2C)Cc3c(ccc(n3)Nc4cc(C)nn4)F
CACTVS 3.385C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O
Name:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
DrugBank: DB18019
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)(download the PDF file).
  • 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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