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BioLiP Library

PDB CCD ID: D93
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl N5 O2 S
InChI: InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
InChIKey: ARPFWVKYXJZULB-IAGOWNOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
ACDLabs 10.04Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O)c3nc4c(s3)CN(CC4)C
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
Name:N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
ChEMBL: CHEMBL391805
DrugBank: DB07630
ZINC: ZINC000016051976
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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