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BioLiP Library

PDB CCD ID: N9Y
Number of entries in BioLiP: 2
Chemical formula: C20 H29 N5 O4
InChI: InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1
InChIKey: IGYIJLMSSQSKHF-SJORKVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON(C[CH](CC1CCCC1)C(=O)N2NCCC[CH]2C(=O)Nc3ccccn3)C=O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NC(=O)C2CCCNN2C(=O)C(CC3CCCC3)CN(C=O)O
OpenEye OEToolkits 2.0.7c1ccnc(c1)NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC3CCCC3)CN(C=O)O
CACTVS 3.385ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2C(=O)Nc3ccccn3)C=O
ACDLabs 12.01C(N(C=O)O)C(CC1CCCC1)C(N2C(CCCN2)C(=O)Nc3ccccn3)=O
Name:(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
ChEMBL: CHEMBL4466084
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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