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BioLiP

PDB CCD ID: IH1
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Br N6 O5 S
InChI: InChI=1S/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1
InChIKey: CAGDDDRYEVLPOJ-BXWFABGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O
CACTVS 3.341NC(=N)[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br
ACDLabs 10.04Brc1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=CC4C(=O)NCC3CCC(C(=[N@H])N)CC3
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br
Name:2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
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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