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BioLiP

PDB CCD ID: YW7
Number of entries in BioLiP: 4
Chemical formula: C33 H35 N3 O4
InChI: InChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1
InChIKey: VTHVPYFGFCBBJH-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N
ACDLabs 12.01Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(c1ccccc1)C1CCOCC1)C(C)(C)O
CACTVS 3.385Cc1onc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N
CACTVS 3.385Cc1onc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O)C(C)(C)O
Name:2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
ChEMBL: CHEMBL5080354
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)(download the PDF file).
  • 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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