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BioLiP

PDB CCD ID: ME4
Number of entries in BioLiP: 1
Chemical formula: C27 H25 Cl N4 O3
InChI: InChI=1S/C27H25ClN4O3/c28-21-16-29-24-15-18(10-13-20(21)24)27(35)31-23-6-2-1-5-22(23)30-26(34)17-8-11-19(12-9-17)32-14-4-3-7-25(32)33/h3-4,7-16,22-23,29H,1-2,5-6H2,(H,30,34)(H,31,35)/t22-,23+/m0/s1
InChIKey: PMRPPULYFDNTHJ-XZOQPEGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Clc1c[nH]c2cc(ccc12)C(=O)N[CH]3CCCC[CH]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
CACTVS 3.341Clc1c[nH]c2cc(ccc12)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O
ACDLabs 10.04O=C1C=CC=CN1c2ccc(cc2)C(=O)NC5CCCCC5NC(=O)c3ccc4c(c3)ncc4Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC2CCCCC2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O
Name:3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE
ChEMBL: CHEMBL398380
ZINC: ZINC000016052355
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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