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BioLiP

PDB CCD ID: CDO
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N6 O4
InChI: InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1
InChIKey: DSEQCUGXKCOSSU-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)C(NCC(=O)O)CC2CCCCC2
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cn1)CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH]2C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
Name:2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID
ChEMBL: CHEMBL377681
ZINC: ZINC000034016419
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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