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BioLiP

PDB CCD ID: GC0
Number of entries in BioLiP: 2
Chemical formula: C36 H40 N12 O6
InChI: InChI=1S/C36H40N12O6/c1-6-46-25(11-18(3)43-46)33(51)41-35-39-23-13-20(31(37)49)15-27(53-5)29(23)45(35)10-8-9-22-17-54-28-16-21(32(38)50)14-24-30(28)48(22)36(40-24)42-34(52)26-12-19(4)44-47(26)7-2/h11-16,22H,6-10,17H2,1-5H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/t22-/m0/s1
InChIKey: NXSXSRGBZKGELX-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[C@H]4COc5cc(cc6nc(NC(=O)c7cc(C)nn7CC)n4c56)C(N)=O)C(N)=O
ACDLabs 12.01Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc(OC)c2n1CCCC1COc2cc(cc3nc(NC(=O)c4cc(C)nn4CC)n1c23)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCCC4COc5cc(cc6c5n4c(n6)NC(=O)c7cc(nn7CC)C)C(=O)N)OC)C(=O)N
OpenEye OEToolkits 2.0.7CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCC[C@H]4COc5cc(cc6c5n4c(n6)NC(=O)c7cc(nn7CC)C)C(=O)N)OC)C(=O)N
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[CH]4COc5cc(cc6nc(NC(=O)c7cc(C)nn7CC)n4c56)C(N)=O)C(N)=O
Name:(3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-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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