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BioLiP Library

PDB CCD ID: 8ZP
Number of entries in BioLiP: 0
Chemical formula: C21 H21 N3 O4
InChI: InChI=1S/C21H21N3O4/c25-18-12-17(13-6-2-1-3-7-13)22-19-15(10-11-24(18)19)20(26)23-16-9-5-4-8-14(16)21(27)28/h1-3,6-7,10-12,14,16,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t14-,16+/m1/s1
InChIKey: MWJZGDMHPDPJGC-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)N[C@H]4CCCC[C@H]4C(=O)O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)NC4CCCCC4C(=O)O)O
CACTVS 3.385OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4
ACDLabs 12.01c1ccccc1c4cc(O)n2c(c(cc2)C(NC3CCCCC3C(O)=O)=O)n4
Name:(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
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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