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BioLiP Library

PDB CCD ID: 9IC
Number of entries in BioLiP: 2
Chemical formula: C29 H29 Br Cl N5 O4
InChI: InChI=1S/C29H29BrClN5O4/c1-17(37)27(32)28(39)35-25(20-9-5-8-19(12-20)18-6-3-2-4-7-18)15-33-26(38)10-11-36-16-34-24-14-22(30)23(31)13-21(24)29(36)40/h2-9,12-14,16-17,25,27,37H,10-11,15,32H2,1H3,(H,33,38)(H,35,39)/t17-,25+,27+/m1/s1
InChIKey: KDWXWAGYKOCBHR-ISCRSJHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4
CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)c3cccc(c3)c4ccccc4)N)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)c3cccc(c3)c4ccccc4)N)O
Name:(2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
ChEMBL: CHEMBL5202536
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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