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BioLiP

PDB CCD ID: 1MT
Number of entries in BioLiP: 3
Chemical formula: C25 H29 Cl2 F N4 O2
InChI: InChI=1S/C25H29Cl2FN4O2/c1-24(2,3)12-18-25(15-8-7-13(26)11-17(15)31-23(25)34)19(14-5-4-6-16(27)20(14)28)21(32-18)22(33)30-10-9-29/h4-8,11,18-19,21,32H,9-10,12,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,21+,25+/m0/s1
InChIKey: FNYZLFJBIYJBIK-MZFHRINRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN)c4cccc(c4F)Cl
CACTVS 3.370CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NCCN)c4cccc(c4F)Cl
CACTVS 3.370CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN
ACDLabs 12.01Clc1cccc(c1F)C4C(C(=O)NCCN)NC(C24c3c(NC2=O)cc(Cl)cc3)CC(C)(C)C
Name:(2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
ZINC: ZINC000098207992
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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