BioLiP

PDB

BioLiP

PDB CCD ID:

RWC

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc2)c4ccccc4C1
CACTVS 3.385	OC(=O)[C@@H]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc2)c4ccccc4C1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(CN2C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
ACDLabs 12.01	O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2ccccc21)C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(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, Lydia 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).