SEQ2FUN

BioLiP

PDB CCD ID: A1IYM
Number of entries in BioLiP: 2
Chemical formula: C54 H65 Br F N8 O6 S
InChI: InChI=1S/C54H64BrFN8O6S/c1-32-46(71-31-58-32)35-14-15-36(29-57-48(66)43-28-38(65)30-62(43)50(68)47(53(2,3)4)59-51(69)54(56)20-21-54)44(27-35)70-25-8-7-22-61-23-18-33(19-24-61)34-16-17-40-42(26-34)63(37-10-5-6-11-37)52-60-49(67)45-39(55)12-9-13-41(45)64(40)52/h9,12-17,26-27,31,33,37-38,43,47,65H,5-8,10-11,18-25,28-30H2,1-4H3,(H,57,66)(H,59,69)/p+1/t38-,43+,47-/m1/s1
InChIKey: UUZDQZUUNLKFCW-MXPJCAPISA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(c(c2)OCCCC[NH+]3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(c(c2)OCCCC[NH+]3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCCC[NH+]5CCC(CC5)c6ccc7N8C(=NC(=O)c9c(Br)cccc89)N(C%10CCCC%10)c7c6)c2
Name:(2~{S},4~{R})-~{N}-[[2-[4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-6~{H}-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).