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BioLiP

PDB CCD ID: GVO
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N3
InChI: InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1
InChIKey: HWVGILTYGZFGLR-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC[C@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl
ACDLabs 10.04Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)[C@H](CN)c3ccc(cc3)Cl
CACTVS 3.341NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
Name:(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
ChEMBL: CHEMBL223339
DrugBank: DB07858
ZINC: ZINC000014960999
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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