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BioLiP

PDB CCD ID: A1A1Q
Number of entries in BioLiP: 2
Chemical formula: C28 H26 Cl2 F2 N4 O3
InChI: InChI=1S/C28H26Cl2F2N4O3/c29-17-5-6-18(22(32)13-17)27-19(15-34-23(27)8-9-26(38)36-10-2-1-3-11-36)28(39)35-24(14-25(33)37)16-4-7-21(31)20(30)12-16/h4-9,12-13,15,24,34H,1-3,10-11,14H2,(H2,33,37)(H,35,39)/b9-8+/t24-/m0/s1
InChIKey: WQUCFJCZXPDBNP-KDLSMAQYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCCC4)Cl)F
CACTVS 3.385NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
CACTVS 3.385NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F
ACDLabs 12.01O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-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).
  • 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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