SEQ2FUN

BioLiP

PDB CCD ID: A1IK5
Number of entries in BioLiP: 1
Chemical formula: C32 H48 Cl N8 O4 S2
InChI: InChI=1S/C32H47ClN8O4S2/c33-26-12-13-27(42)32-28(26)46(32)31-39-47(44,45)24-18-25(29(37-19-24)38-22-8-6-21(7-9-22)36-15-14-34)30(43)40(16-2-1-3-17-41(31)32)23-10-4-20(35)5-11-23/h13,18-23,31,36,39H,1-12,14-17,34-35H2,(H-,37,38,42,43)/p+1/t20-,21-,22+,23+,31-,32?,46?/m1/s1
InChIKey: BCBHFAGHKHURDV-UBQTXHHXSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2cnc(c1C(=O)N(CCCCCN3C(NS2(=O)=O)[S+]4C35C4=C(CC=C5O)Cl)C6CCC(CC6)N)NC7CCC(CC7)NCCN
CACTVS 3.385NCCN[CH]1CC[CH](CC1)Nc2ncc3cc2C(=O)N(CCCCCN4[CH](N[S]3(=O)=O)[S+]5C6=C(Cl)CC=C(O)[C]456)[CH]7CC[CH](N)CC7
CACTVS 3.385NCCN[C@@H]1CC[C@@H](CC1)Nc2ncc3cc2C(=O)N(CCCCCN4[C@@H](N[S]3(=O)=O)[S@@+]5C6=C(Cl)CC=C(O)[C@@]456)[C@@H]7CC[C@H](N)CC7
Name:(3Z)-18-(4-aminocyclohexyl)-21-[[4-(2-aminoethylamino)cyclohexyl]amino]-7-chloro-10-hydroxy-2,2-dioxo-2lambda6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-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).