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BioLiP

PDB CCD ID: LWB
Number of entries in BioLiP: 2
Chemical formula: C30 H33 N5 O3
InChI: InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc3c(cc2OCC4CCNC4)c5c(cn3)nc(n5C(C)c6ccccc6)COC
CACTVS 3.385COCc1nc2cnc3cc(c(OC[CH]4CCNC4)cc3c2n1[CH](C)c5ccccc5)c6c(C)onc6C
CACTVS 3.385COCc1nc2cnc3cc(c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc3c(cc2OC[C@H]4CCNC4)c5c(cn3)nc(n5[C@H](C)c6ccccc6)COC
Name:4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
ChEMBL: CHEMBL4639128
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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