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BioLiP

PDB CCD ID: 4H3
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N3 O3
InChI: InChI=1S/C12H17N3O3/c13-12(18)7-1-2-11(14-5-7)15-9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H2,13,18)(H,14,15)/t8-,9-,10+/m1/s1
InChIKey: OOPBXYPWRQVSFZ-BBBLOLIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ncc1C(=O)N)N[C@@H]2C[C@@H]([C@H](C2)O)CO
CACTVS 3.385NC(=O)c1ccc(N[CH]2C[CH](O)[CH](CO)C2)nc1
CACTVS 3.385NC(=O)c1ccc(N[C@H]2C[C@H](O)[C@@H](CO)C2)nc1
OpenEye OEToolkits 1.9.2c1cc(ncc1C(=O)N)NC2CC(C(C2)O)CO
ACDLabs 12.01c1c(cnc(c1)NC2CC(C(C2)O)CO)C(N)=O
Name:6-{[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyridine-3-carboxamide
ZINC: ZINC000584904998
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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