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BioLiP

PDB CCD ID: 8UQ
Number of entries in BioLiP: 2
Chemical formula: C33 H42 Cl N3 O3
InChI: InChI=1S/C33H42ClN3O3/c1-21-14-23-16-24(15-21)32-28(17-23)37-27-19-25(34)10-11-26(27)33(32)35-13-7-5-3-4-6-8-31(39)36-20-22-9-12-29(38)30(18-22)40-2/h9-12,18-19,21,23-24,38H,3-8,13-17,20H2,1-2H3,(H,35,37)(H,36,39)/t21-,23-,24+/m0/s1
InChIKey: OMKWWMMJFOSSRE-OEMFJLHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C1)C2
OpenEye OEToolkits 2.0.6CC1C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@H](C2)C1
CACTVS 3.385COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O
CACTVS 3.385COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O
Name:8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide
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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