SEQ2FUN

BioLiP

PDB CCD ID: I6T
Number of entries in BioLiP: 1
Chemical formula: C29 H34 Cl N5 O3
InChI: InChI=1S/C29H34ClN5O3/c1-33-12-4-7-21(33)18-38-29-31-24-15-34(25-9-3-6-19-5-2-8-23(30)27(19)25)14-11-22(24)28(32-29)35-13-10-20(17-36)26(37)16-35/h2-3,5-6,8-9,17,20-21,26,37H,4,7,10-16,18H2,1H3/t20-,21-,26-/m0/s1
InChIKey: OHQUOAFNABRPNR-WOVHNISZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCC1COc2nc3c(c(n2)N4CCC(C(C4)O)C=O)CCN(C3)c5cccc6c5c(ccc6)Cl
CACTVS 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4CC[CH](C=O)[CH](O)C4)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1COc2nc3c(c(n2)N4CC[C@H]([C@H](C4)O)C=O)CCN(C3)c5cccc6c5c(ccc6)Cl
CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CC[C@@H](C=O)[C@@H](O)C4)c5cccc6cccc(Cl)c56
ACDLabs 12.01CN1CCCC1COc1nc2CN(CCc2c(n1)N1CCC(C=O)C(O)C1)c1cccc2cccc(Cl)c21
Name:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde;
(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
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).