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BioLiP

PDB CCD ID: XAW
Number of entries in BioLiP: 2
Chemical formula: C21 H28 Cl N3 O
InChI: InChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2/t14-,15+,16-,21-
InChIKey: SNWNZTLWPJKTEO-OFIQSVQDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)N
ACDLabs 12.01O=C(N1CCN(CC1)c1cc(Cl)ccc1N)C12CC3CC(C1)CC(C3)C2
Name:[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
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)(download the PDF file).
  • 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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