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BioLiP

PDB CCD ID: N2L
Number of entries in BioLiP: 1
Chemical formula: C47 H53 N7 O7 S
InChI: InChI=1S/C47H53N7O7S/c55-46(51-62(58,59)37-10-12-41(43(26-37)54(56)57)49-29-31-14-22-60-23-15-31)40-11-9-34(25-44(40)61-36-24-33-13-18-48-45(33)50-30-36)52-20-16-47(17-21-52)27-35(28-47)53-19-3-6-42(53)39-5-2-1-4-38(39)32-7-8-32/h1-2,4-5,9-13,18,24-26,30-32,35,42,49H,3,6-8,14-17,19-23,27-29H2,(H,48,50)(H,51,55)/t42-/m0/s1
InChIKey: IVXFXSGHRVGVIZ-WBCKFURZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2CC2)C3CCCN3C4CC5(C4)CCN(CC5)c6ccc(c(c6)Oc7cc8cc[nH]c8nc7)C(=O)NS(=O)(=O)c9ccc(c(c9)[N+](=O)[O-])NCC1CCOCC1
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)N6CCC7(CC6)CC(C7)N8CCC[C@H]8c9ccccc9C%10CC%10
OpenEye OEToolkits 2.0.7c1ccc(c(c1)[C@@H]2CCCN2C3CC4(C3)CCN(CC4)c5ccc(c(c5)Oc6cc7cc[nH]c7nc6)C(=O)NS(=O)(=O)c8ccc(c(c8)[N+](=O)[O-])NCC9CCOCC9)C1CC1
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)N6CCC7(CC6)CC(C7)N8CCC[CH]8c9ccccc9C%10CC%10
Name:4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
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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