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BioLiP

PDB CCD ID: 5ZQ
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl N6 O S
InChI: InChI=1S/C25H23ClN6OS/c1-14-15(2)34-25-22(14)23(17-7-9-18(26)10-8-17)29-20(24-31-30-16(3)32(24)25)12-21(33)28-13-19-6-4-5-11-27-19/h4-11,20H,12-13H2,1-3H3,(H,28,33)/t20-/m0/s1
InChIKey: IQSNRFQUNLCFPX-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccccn4)c5ccc(cc5)Cl)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccccn4)N=C(c5ccc(Cl)cc5)c2c1C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccccn4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccccn4)c5ccc(cc5)Cl)C
ACDLabs 12.01Clc1ccc(cc1)C1=NC(CC(=O)NCc2ccccn2)c2nnc(C)n2c2sc(C)c(C)c21
Name:2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide
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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