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BioLiP

PDB CCD ID: N8J
Number of entries in BioLiP: 1
Chemical formula: C27 H26 Cl2 N2 O4 S
InChI: InChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1
InChIKey: HEKXNQLQQLOBSI-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CC(O3)c4ccc(cc4Cl)Cl)CC5CCC5
CACTVS 3.385Clc1ccc([CH]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
CACTVS 3.385Clc1ccc([C@H]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)CC5CCC5
ACDLabs 12.01N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl
Name:(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
ChEMBL: CHEMBL5183445
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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