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BioLiP

PDB CCD ID: 63Q
Number of entries in BioLiP: 2
Chemical formula: C33 H33 Cl N6 O4
InChI: InChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1
InChIKey: CEFRORFLEYHRHI-IZLXSDGUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(ccc3Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn5C)cc2
CACTVS 3.385CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(ccc3Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn5C)cc2
OpenEye OEToolkits 2.0.4CNC(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3cc(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=O)c5ccnn5C
OpenEye OEToolkits 2.0.4CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=O)c5ccnn5C
ACDLabs 12.01Cn5nccc5C(NC1Cc4c(ccc(c3cccc(CCC(NC(Cc2ccc(NC1=O)cc2)C(NC)=O)=O)c3)c4)Cl)=O
Name:(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide
ZINC: ZINC000584905164
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)(download the PDF file).
  • 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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