SEQ2FUN

BioLiP

PDB CCD ID: A1B75
Number of entries in BioLiP: 0
Chemical formula: C19 H29 N3 O4
InChI: InChI=1S/C19H29N3O4/c1-25-15-6-4-13(5-7-15)11-16-18(17(23)12-22-16)26-19(24)21-10-8-14-3-2-9-20-14/h4-7,14,16-18,20,22-23H,2-3,8-12H2,1H3,(H,21,24)/t14-,16+,17-,18-/m0/s1
InChIKey: CSTVAFKVKHIYGO-RANZSIQMSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(OC1C(Cc2ccc(OC)cc2)NCC1O)NCCC1CCCN1
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1)C[C@@H]2[C@@H]([C@H](CN2)O)OC(=O)NCC[C@@H]3CCCN3
CACTVS 3.385COc1ccc(C[CH]2NC[CH](O)[CH]2OC(=O)NCC[CH]3CCCN3)cc1
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1)CC2C(C(CN2)O)OC(=O)NCCC3CCCN3
CACTVS 3.385COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCC[C@@H]3CCCN3)cc1
Name:(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl {2-[(2S)-pyrrolidin-2-yl]ethyl}carbamate
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).