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BioLiP

PDB CCD ID: 3V1
Number of entries in BioLiP: 1
Chemical formula: C24 H19 Cl N4 O4 S
InChI: InChI=1S/C24H19ClN4O4S/c1-13-21(34-24(25)27-13)23(32)29-16-3-2-4-18(11-16)33-17-9-7-15(8-10-17)28-22(31)19(12-26)20(30)14-5-6-14/h2-4,7-11,14,30H,5-6H2,1H3,(H,28,31)(H,29,32)/b20-19-
InChIKey: LSKVCRHBWSIYNZ-VXPUYCOJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(/C#N)=C(\O)C2CC2)cc3)c4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)C(=C(C4CC4)O)C#N
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)/C(=C(/C4CC4)\O)/C#N
CACTVS 3.385Cc1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)C(C#N)=C(O)C4CC4)cc3)c2
CACTVS 3.385Cc1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)\C(C#N)=C(/O)C4CC4)cc3)c2
Name:2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
ZINC: ZINC000263620719
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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