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BioLiP

PDB CCD ID: RWC
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O4
InChI: InChI=1S/C21H21N3O4/c25-19(13-5-7-16(8-6-13)22-21(28)23-17-9-10-17)24-12-15(20(26)27)11-14-3-1-2-4-18(14)24/h1-8,15,17H,9-12H2,(H,26,27)(H2,22,23,28)/t15-/m0/s1
InChIKey: AOHBVEDXTIZALI-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc2)c4ccccc4C1
CACTVS 3.385OC(=O)[C@@H]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc2)c4ccccc4C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(CN2C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
ACDLabs 12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2ccccc21)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@H](CN2C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
Name:(3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-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).
  • 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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