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BioLiP

PDB CCD ID: 44I
Number of entries in BioLiP: 1
Chemical formula: C27 H36 Cl N5 O4 S
InChI: InChI=1S/C27H36ClN5O4S/c1-18(26(34)32-16-19-11-20(17-32)15-31(14-19)10-8-29-2)33-9-7-25(27(33)35)30-38(36,37)24-6-4-21-12-23(28)5-3-22(21)13-24/h3-6,12-13,18-20,25,29-30H,7-11,14-17H2,1-2H3/t18-,19-,20+,25-/m0/s1
InChIKey: NSTQUPKYMBYQSS-KSYXXAMZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCCN1C[C@@H]2C[C@H](C1)CN(C2)C(=O)[C@H](C)N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN(C2)CCNC)N3CC[C@@H](C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl
ACDLabs 12.01Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CC5CC(C4)CN(C5)CCNC)C
CACTVS 3.385CNCCN1C[CH]2C[CH](C1)CN(C2)C(=O)[CH](C)N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O
OpenEye OEToolkits 1.9.2CC(C(=O)N1CC2CC(C1)CN(C2)CCNC)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(ccc5c4)Cl
Name:6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide;
GTC000441
ZINC: ZINC000142013196
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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