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BioLiP

PDB CCD ID: QU9
Number of entries in BioLiP: 1
Chemical formula: C29 H28 Cl N5 O3
InChI: InChI=1S/C29H28ClN5O3/c30-21-7-8-26-24(14-21)29(9-13-38-26,28(37)33-25-17-32-16-20-4-1-2-6-23(20)25)15-27(36)35-11-3-5-22(35)18-34-12-10-31-19-34/h1-2,4,6-8,10,12,14,16-17,19,22H,3,5,9,11,13,15,18H2,(H,33,37)/t22-,29+/m1/s1
InChIKey: BEMREGHUYXDNTR-MNNSJKJDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC5Cn6ccnc6
CACTVS 3.385Clc1ccc2OCC[C@@](CC(=O)N3CCC[C@@H]3Cn4ccnc4)(C(=O)Nc5cncc6ccccc56)c2c1
ACDLabs 12.01Clc1ccc2OCCC(CC(=O)N3CCCC3Cn3ccnc3)(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5Cn6ccnc6
CACTVS 3.385Clc1ccc2OCC[C](CC(=O)N3CCC[CH]3Cn4ccnc4)(C(=O)Nc5cncc6ccccc56)c2c1
Name:(4S)-6-chloro-4-(2-{(2R)-2-[(1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
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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