Structure of PDB 4rw4 Chain A Binding Site BS01 |
| >4rw4 Chain A (length=538) Species: 11678 (Human immunodeficiency virus type 1 BH10)
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MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWGIPHPAGLKKNKSVTVL
DVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAI
FQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHL
LRWGLTTPKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKL
NWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPV
HGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTND
VKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEW
EFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQ
KVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSE
SELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV |
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| Ligand ID | 494 |
| InChI | InChI=1S/C21H15Cl2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+ |
| InChIKey | LXPGWIGXHHBGJC-OWOJBTEDSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)/C=C/C#N | | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N | | CACTVS 3.370 | Clc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 | | CACTVS 3.370 | Clc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 | | ACDLabs 12.01 | N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3 |
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| Formula | C21 H15 Cl2 N3 O4 |
| Name | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile |
| ChEMBL | CHEMBL1923490 |
| DrugBank | |
| ZINC | ZINC000073196585
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| PDB chain | 4rw4 Chain A Residue 601
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