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BioLiP

PDB CCD ID: RKD
Number of entries in BioLiP: 3
Chemical formula: C17 H17 Cl N3 O
InChI: InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/p+1/t17-/m0/s1
InChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370[NH3+]C[C](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]nc2)C(C[NH3+])(c3ccc(cc3)Cl)O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O
ACDLabs 12.01Clc1ccc(cc1)C(O)(c3ccc(c2cnnc2)cc3)C[NH3+]
CACTVS 3.370[NH3+]C[C@@](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
Name:(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium;
(1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL
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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