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BioLiP

PDB CCD ID: 0RF
Number of entries in BioLiP: 1
Chemical formula: C24 H32 Cl N5 O2
InChI: InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N3CCN(c1ncnc2c1C(C)CC2O)CC3)C(c4ccc(Cl)cc4)CNC(C)C
OpenEye OEToolkits 1.7.6CC1CC(c2c1c(ncn2)N3CCN(CC3)C(=O)C(CNC(C)C)c4ccc(cc4)Cl)O
OpenEye OEToolkits 1.7.6C[C@@H]1C[C@H](c2c1c(ncn2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)c4ccc(cc4)Cl)O
CACTVS 3.370CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4
CACTVS 3.370CC(C)NC[CH](C(=O)N1CCN(CC1)c2ncnc3[CH](O)C[CH](C)c23)c4ccc(Cl)cc4
Name:(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
ChEMBL: CHEMBL2177390
DrugBank: DB11743
ZINC: ZINC000068250459
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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