Structure of PDB 6uza Chain B Binding Site BS02 |
| >6uza Chain B (length=734) Species: 9606 (Homo sapiens)
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AYMFSDRSTSLSIEEERFLDAAEYGNIPVVRKMLEECHSLNVNCVDYMGQ
NALQLAVANEHLEITELLLKKENLSRVGDALLLAISKGYVRIVEAILSHP
AFAEGKRLATQDDFYAYDEDGTRFSHDVTPIILAAHCQEYEIVHTLLRKG
ARIERPHDYFCKCNDCNQKQKHDSFSHSRSRINAYKGLASPAYLSLSSED
PVMTALELSNELAVLANIEKEFKNDYKKLSMQCKDFVVGLLDLCRNTEEV
EAILNGDVETLQSGDHGRPNLSRLKLAIKYEVKKFVAHPNCQQQLLSIWY
ENLSGLRQQTMAVKFLVVLAVAIGLPFLALIYWFAPCSKMGKIMRGPFMK
FVAHAASFTIFLGLLVMNAADRFEGTKLLPNETSTDNAKQLFRMKTSCFS
WMEMLIISWVIGMIWAECKEIWTQGPKEYLFELWNMLDFGMLAIFAASFI
ARFMAFWHASKAQSIIDKVTLGDNVKYYNLARIKWDPSDPQIISEGLYAI
AVVLSFSRIAYILPANESFGPLQISLGRTVKDIFKFMVIFIMVFVAFMIG
MFNLYSYYIGAKQNEAFTTVEESFKTLFWAIFGLSEVKSVVINYNHKFIE
NIGYVLYGVYNVTMVIVLLNMLIAMINSSFQEIEDDADVEWKFARAKLWF
SYFEEGRTLPVPFNLVRQYQKIMKRLIKRYVLQAQIDKESDEVNEGELKE
IKQDISSLRYELLEEKSQNTEDLAELIRELGEKL |
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| Ligand ID | R0G |
| InChI | InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1 |
| InChIKey | IVKKIBLLVHIRDV-DUXKGJEZSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4CCCC(C4)N | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3)C#N)N4CCC[C@H](C4)N | | CACTVS 3.385 | N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N | | CACTVS 3.385 | N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N |
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| Formula | C21 H23 N3 O |
| Name | 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6uza Chain B Residue 1002
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