SEQ2FUN

BioLiP

PDB CCD ID: A1A6B
Number of entries in BioLiP: 2
Chemical formula: C27 H35 N3 O3
InChI: InChI=1S/C27H35N3O3/c31-27(32)25(24-9-2-1-8-23(24)19-10-11-19)30-16-14-22(18-30)33-17-4-3-7-21-13-12-20-6-5-15-28-26(20)29-21/h1-2,8-9,12-13,19,22,25H,3-7,10-11,14-18H2,(H,28,29)(H,31,32)/t22-,25+/m1/s1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2CC2)[C@@H](C(=O)O)N3CC[C@H](C3)OCCCCc4ccc5c(n4)NCCC5
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2CC2)C(C(=O)O)N3CCC(C3)OCCCCc4ccc5c(n4)NCCC5
ACDLabs 14.52OC(=O)C(c1ccccc1C1CC1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1
CACTVS 3.385OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4C5CC5
Name:(2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic 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).