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BioLiP

PDB CCD ID: XM1
Number of entries in BioLiP: 2
Chemical formula: C20 H23 Cl N6 O
InChI: InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1
InChIKey: IYQSFRNHWXBIKV-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN
OpenEye OEToolkits 1.7.0c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl
CACTVS 3.370NC[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl
CACTVS 3.370NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
Name:(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
ChEMBL: CHEMBL1236822
ZINC: ZINC000058649914
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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