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BioLiP

PDB CCD ID: A1H2F
Number of entries in BioLiP: 4
Chemical formula: C47 H50 Cl N9 O3
InChI: InChI=1S/C47H50ClN9O3/c1-30-52-53-46-47(20-21-47)51-43(32-10-13-35(48)14-11-32)38-26-33(12-15-40(38)57(30)46)34-27-49-55(28-34)23-6-4-2-3-5-22-54-24-18-31(19-25-54)36-8-7-9-37-39(36)29-56(45(37)60)41-16-17-42(58)50-44(41)59/h7-15,26-28,31,41H,2-6,16-25,29H2,1H3,(H,50,58,59)/t41-/m0/s1
InChIKey: SDKKICDYRHTFNX-RWYGWLOXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[CH]%10CCC(=O)NC%10=O)c6
OpenEye OEToolkits 2.0.7Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)C1CCC(=O)NC1=O
OpenEye OEToolkits 2.0.7Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)[C@H]1CCC(=O)NC1=O
CACTVS 3.385Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc89)[C@H]%10CCC(=O)NC%10=O)c6
Name:(3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
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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