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BioLiP

PDB CCD ID: YQ2
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N4 O3
InChI: InChI=1S/C23H26N4O3/c1-15-12-18(16(2)24-19-9-5-4-8-17(19)23(29)30)22-25-20(13-21(28)27(22)14-15)26-10-6-3-7-11-26/h4-5,8-9,12,14,16,24H,3,6-7,10-11,13H2,1-2H3/p+1/t16-/m1/s1
InChIKey: QCAAPBLGXMBOBO-MRXNPFEDSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC2=O)N1CCCCC1
OpenEye OEToolkits 2.0.7Cc1cc(c2[n+](c1)C(=O)CC(=N2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O
CACTVS 3.385C[CH](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4
CACTVS 3.385C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1cc(c2[n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc4ccccc4C(=O)O
Name:2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic 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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