SEQ2FUN

BioLiP

PDB CCD ID: 9XL
Number of entries in BioLiP: 4
Chemical formula: C26 H29 Cl N6 O5
InChI: InChI=1S/C26H29ClN6O5/c27-23-18-6-10-33(25(18)31-14-30-23)20-12-17(21(34)22(20)35)13-32(9-7-19(28)26(37)38)8-2-4-15-3-1-5-16(11-15)24(29)36/h1,3,5-6,10-11,14,17,19-22,34-35H,7-9,12-13,28H2,(H2,29,36)(H,37,38)/t17-,19+,20-,21-,22+/m1/s1
InChIKey: JIYDUPLVTSNGNC-BLCKVISQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl
ACDLabs 12.01NC(=O)c1cccc(c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CCN(CC[C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl
CACTVS 3.385N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34)C(O)=O
CACTVS 3.385N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O
Name:(2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).