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BioLiP

PDB CCD ID: YW1
Number of entries in BioLiP: 2
Chemical formula: C29 H32 N4 O4
InChI: InChI=1S/C29H32N4O4/c1-15-12-32(13-16(2)36-15)29(35)20-7-8-22-23-9-21(26-17(3)31-37-18(26)4)10-24(28(30)34)27(23)33(25(22)11-20)14-19-5-6-19/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,30,34)/t15-,16+
InChIKey: JXLZXVRZRJJOGR-IYBDPMFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6CC(OC(C6)C)C
ACDLabs 12.01Cc1noc(C)c1c1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O)N1CC(C)OC(C)C1
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6C[C@H](O[C@H](C6)C)C
CACTVS 3.385C[C@H]1CN(C[C@@H](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O
Name:9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
ChEMBL: CHEMBL5089900
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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