SEQ2FUN

BioLiP

PDB CCD ID: RN6
Number of entries in BioLiP: 2
Chemical formula: C42 H45 Cl N8 O7 S
InChI: InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1
InChIKey: JGQPZPLJOBHHBK-KYJUHHDHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCNC(=O)COc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C
ACDLabs 12.01n1c(C)n5c(n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(C)c6C)c7ccc(cc7)Cl
OpenEye OEToolkits 2.0.6Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)C6CCC(=O)NC6=O)c7ccc(cc7)Cl)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCCCNC(=O)COc4cccc5C(=O)N([CH]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C
OpenEye OEToolkits 2.0.6Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(=O)NC6=O)c7ccc(cc7)Cl)C
Name:
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).