SEQ2FUN

BioLiP

PDB CCD ID: QR6
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Cl N3 O5
InChI: InChI=1S/C21H20ClN3O5/c22-16-8-11(24-21(30)23-10-4-5-10)6-7-13(16)19(27)25-18-12-2-1-3-17(26)14(12)9-15(18)20(28)29/h1-3,6-8,10,15,18,26H,4-5,9H2,(H,25,27)(H,28,29)(H2,23,24,30)/t15-,18+/m0/s1
InChIKey: DCWUYIIPJAIWML-MAUKXSAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3Cl
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3Cl
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)C(=O)O
ACDLabs 12.01O=C(NC1CC1)Nc1ccc(c(Cl)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
Name:(1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-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).