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BioLiP

PDB CCD ID: 9I6
Number of entries in BioLiP: 2
Chemical formula: C32 H33 Br Cl N5 O4
InChI: InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1
InChIKey: BLRJMFLSHHBCFQ-XBBWARJSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O
CACTVS 3.385C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
Name:(2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
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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