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BioLiP

PDB CCD ID: 20W
Number of entries in BioLiP: 3
Chemical formula: C29 H29 Cl2 F N4 O4 S
InChI: InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1
InChIKey: UOVSZRTTWLJPHE-HNXAPSNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@]3([C@H]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]2(c3c(cc(s3)Cl)NC2=O)[C@H]([C@@H](N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl
CACTVS 3.385COc1cc(ccc1NC(=O)[CH]2N[CH](CC(C)(C)C)[C]3([CH]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O
ACDLabs 12.01O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C2(c3c(cc(s3)Cl)NC2=O)C(C(N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl
Name:(2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide
ChEMBL: CHEMBL3109040
ZINC: ZINC000098208075
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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