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BioLiP

PDB CCD ID: ZOI
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O3
InChI: InChI=1S/C19H21N5O3/c1-24-10-13(12-8-17(23-18(20)25)21-9-15(12)24)14-4-3-5-16(22-14)19(26-2)6-7-27-11-19/h3-5,8-10H,6-7,11H2,1-2H3,(H3,20,21,23,25)/t19-/m0/s1
InChIKey: LBFKCADAEOIHNK-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cnc(c2)NC(=O)N)c3cccc(n3)[C@@]4(CCOC4)OC
ACDLabs 12.01COC1(CCOC1)c1nc(ccc1)c1cn(C)c2cnc(NC(N)=O)cc21
CACTVS 3.385CO[C@]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cnc(c2)NC(=O)N)c3cccc(n3)C4(CCOC4)OC
CACTVS 3.385CO[C]1(CCOC1)c2cccc(n2)c3cn(C)c4cnc(NC(N)=O)cc34
Name:N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea
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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