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BioLiP

PDB CCD ID: N7F
Number of entries in BioLiP: 2
Chemical formula: C29 H27 N7 O
InChI: InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1
InChIKey: WRJSBPQWADEDBH-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N
OpenEye OEToolkits 1.9.2c1ccc(cc1)Cn2c3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6
CACTVS 3.385N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N
ACDLabs 12.01N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)Cn2c3c(c(c2N4CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6
Name:6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE
ChEMBL: CHEMBL1951424
ZINC: ZINC000073278897
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).
  • 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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