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BioLiP

PDB CCD ID: W2T
Number of entries in BioLiP: 1
Chemical formula: C26 H24 Cl F N4 O3
InChI: InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1
InChIKey: IDWBLFLYQVHAFH-LPKQHDGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)CCl)C)C=C2c3cc(ccc3NC2=O)C(=O)NC(C)c4ccc(cc4)F
CACTVS 3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl)c3C)/c2c1)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)CCl)C)/C=C\2/c3cc(ccc3NC2=O)C(=O)N[C@H](C)c4ccc(cc4)F
ACDLabs 12.01Fc1ccc(cc1)C(C)NC(=O)c1cc\2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C
CACTVS 3.385C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)CCl)c3C)c2c1)c4ccc(F)cc4
Name:(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
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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