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BioLiP Library

PDB CCD ID: 4VG
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Cl N5 O3
InChI: InChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1
InChIKey: KQDDJNKQTVYZHY-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5
CACTVS 3.385OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
ACDLabs 12.01c15n(CCCN(C1=O)C(CO)c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5
CACTVS 3.385OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
Name:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
ChEMBL: CHEMBL3608588
ZINC: ZINC000263620666
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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