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BioLiP

PDB CCD ID: WJ6
Number of entries in BioLiP: 2
Chemical formula: C44 H51 N13 O7
InChI: InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
InChIKey: FFHNIZGXZIQOQX-CMDGGOBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)OCCCN8CCOCC8)C(=O)N
OpenEye OEToolkits 2.0.7CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c6cc(oc6c(cc5nc4NC(=O)c7cc(nn7CC)C)C(=O)N)C)OCCCN8CCOCC8)C(=O)N
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OCCCN4CCOCC4)c3n2CC=CCn5c(NC(=O)c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OCCCN4CCOCC4)c3n2C/C=C/Cn5c(NC(=O)c6cc(C)nn6CC)nc7cc(C(N)=O)c8oc(C)cc8c57)C(N)=O
ACDLabs 12.01Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1C\C=C\Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O
Name:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-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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