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BioLiP

PDB CCD ID: WX8
Number of entries in BioLiP: 1
Chemical formula: C36 H39 N11 O8
InChI: InChI=1S/C36H39N11O8/c1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b8-7+
InChIKey: BSDFGBNCRMMRDC-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N
OpenEye OEToolkits 2.0.7CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N
CACTVS 3.385CCc1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O
ACDLabs 12.01CCc1nc(C)oc1C(=O)Nc1nc2cc(cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O
CACTVS 3.385CCc1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O
Name:3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide
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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