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BioLiP

PDB CCD ID: 22Y
Number of entries in BioLiP: 3
Chemical formula: C19 H17 Cl N4 O2
InChI: InChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
InChIKey: NKUNTWSMUIPKSU-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O)O)N
OpenEye OEToolkits 1.7.6C[C@H](c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O)O)N
CACTVS 3.385C[C@@H](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3
ACDLabs 12.01O=C(O)c3cc(c2nc(NC(c1ccccc1)C)c(nc2)N)c(Cl)cc3
CACTVS 3.385C[CH](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3
Name:3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid
ChEMBL: CHEMBL2430735
ZINC: ZINC000095920567
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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