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BioLiP

PDB CCD ID: XCW
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl2 N4 O4
InChI: InChI=1S/C23H26Cl2N4O4/c1-29-17-9-5-6-10-18(17)33-12-16(23(29)32)27-22(31)19(13-7-3-2-4-8-13)28-21(30)15-11-14(24)20(25)26-15/h5-6,9-11,13,16,19,26H,2-4,7-8,12H2,1H3,(H,27,31)(H,28,30)/t16-,19-/m0/s1
InChIKey: KNGGBVKZAMTVPS-LPHOPBHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccccc2OCC(C1=O)NC(=O)C(C3CCCCC3)NC(=O)c4cc(c([nH]4)Cl)Cl
ACDLabs 12.01Clc1cc([NH]c1Cl)C(=O)NC(C1CCCCC1)C(=O)NC1COc2ccccc2N(C)C1=O
CACTVS 3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)[CH](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4
CACTVS 3.385CN1C(=O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4
OpenEye OEToolkits 2.0.7CN1c2ccccc2OC[C@@H](C1=O)NC(=O)[C@H](C3CCCCC3)NC(=O)c4cc(c([nH]4)Cl)Cl
Name:4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide
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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