SEQ2FUN

BioLiP

PDB CCD ID: A1IMB
Number of entries in BioLiP: 1
Chemical formula: C24 H27 Cl N4 O6 S2
InChI: InChI=1S/C24H27ClN4O6S2/c25-18-6-8-20(32)21-22(18)36-24-27-37(34,35)16-5-7-19(31)17(11-16)23(33)29(12-15(30)9-10-28(21)24)14-3-1-13(26)2-4-14/h5-8,11,13-15,30-32H,1-4,9-10,12,26H2/b27-24-/t13-,14+,15-/m0/s1
InChIKey: YCEAPUHFBQYHHG-OPSPZZSRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]1CC[CH](CC1)N2C[CH](O)CCN3C(=N[S](=O)(=O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c35
OpenEye OEToolkits 2.0.7c1cc(c2cc1S(=O)(=O)N=C3N(CC[C@@H](CN(C2=O)C4CCC(CC4)N)O)c5c(ccc(c5S3)Cl)O)O
OpenEye OEToolkits 2.0.7c1cc(c2cc1S(=O)(=O)N=C3N(CCC(CN(C2=O)C4CCC(CC4)N)O)c5c(ccc(c5S3)Cl)O)O
CACTVS 3.385N[C@H]1CC[C@H](CC1)N2C[C@@H](O)CCN3C(=N[S](=O)(=O)c4ccc(O)c(c4)C2=O)Sc5c(Cl)ccc(O)c35
Name:(3E,15S)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one
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).