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BioLiP Library

PDB CCD ID: DT8
Number of entries in BioLiP: 1
Chemical formula: C26 H31 Cl N6 O3 S
InChI: InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C
ACDLabs 10.04Clc1cc2cc(nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(CC4)C
OpenEye OEToolkits 1.5.0C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C
Name:N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
(1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
ChEMBL: CHEMBL479863
ZINC: ZINC000024745003
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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