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BioLiP

PDB CCD ID: XQS
Number of entries in BioLiP: 8
Chemical formula: C18 H24 N4 O5
InChI: InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1
InChIKey: BHOGTSLQMNCJHA-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C
CACTVS 3.385C[C@H](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OCC(=O)O)\N
CACTVS 3.385C[CH](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N
Name:sibrafiban (active form);
({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid;
Ro-44-3888
ChEMBL: CHEMBL65267
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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