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BioLiP

PDB CCD ID: 4I0
Number of entries in BioLiP: 1
Chemical formula: C30 H34 F2 N8 O S
InChI: InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1
InChIKey: HIEJMXWIPDOGLP-RCRUUEGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CCC(C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CC[C@H](C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F
CACTVS 3.385CCc1nc2ccc(cn2c1N(C)[C@@H]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[C@@H](F)C6
Name:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
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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