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BioLiP

PDB CCD ID: ZX0
Number of entries in BioLiP: 1
Chemical formula: C12 H22 N4 O6 S
InChI: InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1
InChIKey: WWLDRJMXWRULQB-AEJSXWLSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1CC(CCNC1)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=O)O
OpenEye OEToolkits 1.6.1C1C[C@@H](CCNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2
CACTVS 3.352OC(=O)[CH]1[CH](CCN1C(=O)N[CH]2CCCNCC2)N[S](O)(=O)=O
CACTVS 3.352OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@H]2CCCNCC2)N[S](O)(=O)=O
Name:(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
ZINC: ZINC000058639118
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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