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BioLiP

PDB CCD ID: 82J
Number of entries in BioLiP: 1
Chemical formula: C31 H36 N4 O6 S
InChI: InChI=1S/C31H36N4O6S/c1-5-20-15-22-10-9-21(20)13-14-41-31(38)34-26-11-12-27(42(39,40)19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C
OpenEye OEToolkits 2.0.6CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C
CACTVS 3.385CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[CH]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
CACTVS 3.385CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C
ACDLabs 12.01c3(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc(ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)CC
Name:3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
ChEMBL: CHEMBL4069575

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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