Structure of PDB 1w1v Chain A Binding Site BS01 |
| >1w1v Chain A (length=496) Species: 615 (Serratia marcescens)
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TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFL
DINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSND
LGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVD
GFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQI
VAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSW
EELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGG
NGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGN
YGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMF
WHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMT
APAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRV |
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| Ligand ID | ALJ |
| InChI | InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1 |
| InChIKey | ZRJHYOXNWCMGMW-YUMQZZPRSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O | | CACTVS 3.341 | NC(N)=NCCC[CH]1NC(=O)[CH]2CCCN2C1=O | | OpenEye OEToolkits 1.5.0 | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N | | OpenEye OEToolkits 1.5.0 | C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N | | ACDLabs 10.04 | O=C1N2C(C(=O)NC1CCC/N=C(\N)N)CCC2 |
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| Formula | C11 H19 N5 O2 |
| Name | CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR;
N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE |
| ChEMBL | |
| DrugBank | DB04433 |
| ZINC | ZINC000013584769
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| PDB chain | 1w1v Chain A Residue 1520
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