SEQ2FUN

BioLiP

PDB CCD ID: QKX
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O4
InChI: InChI=1S/C21H21N3O4/c25-19(12-5-7-14(8-6-12)22-21(28)23-15-9-10-15)24-18-16-4-2-1-3-13(16)11-17(18)20(26)27/h1-8,15,17-18H,9-11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t17-,18+/m0/s1
InChIKey: PQRRGZUIGKDGBP-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
ACDLabs 12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
CACTVS 3.385OC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
Name:(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-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).