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BioLiP

PDB CCD ID: A1ICK
Number of entries in BioLiP: 4
Chemical formula: C24 H29 F2 N5 O2 S
InChI: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1
InChIKey: LPDOIXPRZOWBJV-HOCLYGCPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C)C)C(F)F)C#N)SC)C(=O)O
CACTVS 3.385CSc1ccc(C[C@H](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@H](C3)N(C)C
CACTVS 3.385CSc1ccc(C[CH](C)C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C
OpenEye OEToolkits 2.0.7C[C@@H](Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CC[C@@H](C3)N(C)C)C(F)F)C#N)SC)C(=O)O
Name:(2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid
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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