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BioLiP

PDB CCD ID: XMU
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N5 O4
InChI: InChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1
InChIKey: FAKCBGHGOXLISH-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN
CACTVS 3.385C[CH](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4
CACTVS 3.385C[C@H](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN
Name:7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
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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