![X6J X6J](https://data.pdbj.org/pdbjplus/data/cc/svg/X6J.svg) | X6J | Name: | tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Formula: | C35 H41 N3 O3 S | SMILES: | C(C(Cc1cccc2ccccc12)NC(OC(C)(C)C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4 | InChi: | InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32+/m1/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
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![X6S X6S](https://data.pdbj.org/pdbjplus/data/cc/svg/X6S.svg) | X6S | Name: | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Formula: | C35 H41 N3 O3 S | SMILES: | C(C(=O)NCCCc1cnccc1)(Cc2ccccc2)SCC(Cc4c3c(cccc3)ccc4)NC(OC(C)(C)C)=O | InChi: | InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32+/m0/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
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![X6V X6V](https://data.pdbj.org/pdbjplus/data/cc/svg/X6V.svg) | X6V | Name: | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Formula: | C33 H40 N4 O3 S | SMILES: | C(SCC(Cc2c1c(cccc1)nc2)NC(OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4ccccc4 | InChi: | InChI=1S/C33H40N4O3S/c1-33(2,3)40-32(39)37-27(20-26-22-36-29-16-8-7-15-28(26)29)23-41-30(19-24-11-5-4-6-12-24)31(38)35-18-10-14-25-13-9-17-34-21-25/h4-9,11-13,15-17,21-22,27,30,36H,10,14,18-20,23H2,1-3H3,(H,35,38)(H,37,39)/t27-,30+/m0/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
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![X71 X71](https://data.pdbj.org/pdbjplus/data/cc/svg/X71.svg) | X71 | Name: | tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Formula: | C32 H41 N3 O3 S | SMILES: | C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(OC(C)(C)C)=O)Cc3ccccc3 | InChi: | InChI=1S/C32H41N3O3S/c1-32(2,3)38-31(37)35-29(21-26-14-8-5-9-15-26)24-39-23-28(20-25-12-6-4-7-13-25)30(36)34-19-11-17-27-16-10-18-33-22-27/h4-10,12-16,18,22,28-29H,11,17,19-21,23-24H2,1-3H3,(H,34,36)(H,35,37)/t28-,29-/m0/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
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![X74 X74](https://data.pdbj.org/pdbjplus/data/cc/svg/X74.svg) | X74 | Name: | tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Formula: | C35 H41 N3 O3 S | SMILES: | CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc2ccccc2)Cc3cccc4c3cccc4)=O)(C)C | InChi: | InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m1/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
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![X7D X7D](https://data.pdbj.org/pdbjplus/data/cc/svg/X7D.svg) | X7D | Name: | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Formula: | C35 H41 N3 O3 S | SMILES: | CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC(C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C | InChi: | InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m0/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
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![X7J X7J](https://data.pdbj.org/pdbjplus/data/cc/svg/X7J.svg) | X7J | Name: | tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Formula: | C31 H39 N3 O3 S | SMILES: | C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cnccc2)=O)Cc3ccccc3 | InChi: | InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
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![X7M X7M](https://data.pdbj.org/pdbjplus/data/cc/svg/X7M.svg) | X7M | Name: | tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Formula: | C31 H39 N3 O3 S | SMILES: | C(C(C(=O)NCCCc1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3ccccc3 | InChi: | InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m0/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
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![X7P X7P](https://data.pdbj.org/pdbjplus/data/cc/svg/X7P.svg) | X7P | Name: | tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Formula: | C31 H39 N3 O3 S | SMILES: | C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O | InChi: | InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m1/s1 | Definition date: | 2020-12-01 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
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![FKC FKC](https://data.pdbj.org/pdbjplus/data/cc/svg/FKC.svg) | FKC | Name: | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | Formula: | C28 H48 O3 | SMILES: | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O | InChi: | InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1 | Definition date: | 2020-05-29 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
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![FKF FKF](https://data.pdbj.org/pdbjplus/data/cc/svg/FKF.svg) | FKF | Name: | (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | Formula: | C28 H48 O3 | SMILES: | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O | InChi: | InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19+,20-,21+,22-,23+,24+,27+,28-/m1/s1 | Definition date: | 2020-05-29 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (4~{R})-4-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
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![FYG FYG](https://data.pdbj.org/pdbjplus/data/cc/svg/FYG.svg) | FYG | Name: | (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide | Formula: | C7 H11 N3 O6 S | SMILES: | C(N)(C1CCC2CN1C(N2OS(=O)(O)=O)=O)=O | InChi: | InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1 | Synonyms: | Avibactam | Definition date: | 2018-04-25 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide |
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![FZA FZA](https://data.pdbj.org/pdbjplus/data/cc/svg/FZA.svg) | FZA | Name: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one | Formula: | C21 H21 N3 O3 | SMILES: | c1ccc5c(c1OC)C(N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O | InChi: | InChI=1S/C21H21N3O3/c1-23-14-7-5-9-16(27-3)18(14)21(25)24-11-10-12-17-13(22-19(12)20(23)24)6-4-8-15(17)26-2/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1 | Definition date: | 2018-04-27 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one |
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![EOO EOO](https://data.pdbj.org/pdbjplus/data/cc/svg/EOO.svg) | EOO | Name: | (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid | Formula: | C19 H22 N2 O5 | SMILES: | COC(=O)N1CCCc2cc(NC(=O)[CH]3CC=CC[CH]3C(O)=O)ccc12 | InChi: | InChI=1S/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1 | Definition date: | 2020-01-17 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid |
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![ERR ERR](https://data.pdbj.org/pdbjplus/data/cc/svg/ERR.svg) | ERR | Name: | 2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine | Formula: | C24 H22 N4 O3 | SMILES: | COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc5n(C)ccc5c4 | InChi: | InChI=1S/C24H22N4O3/c1-27-10-8-16-11-15(5-6-19(16)27)18-14-23-25-9-7-20(28(23)26-18)17-12-21(29-2)24(31-4)22(13-17)30-3/h5-14H,1-4H3 | Definition date: | 2020-01-21 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | 2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine |
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![ERX ERX](https://data.pdbj.org/pdbjplus/data/cc/svg/ERX.svg) | ERX | Name: | 2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine | Formula: | C22 H21 N3 O3 | SMILES: | COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc(C)cc4 | InChi: | InChI=1S/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-21-23-10-9-18(25(21)24-17)16-11-19(26-2)22(28-4)20(12-16)27-3/h5-13H,1-4H3 | Definition date: | 2020-01-21 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | 2-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine |
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![ONW ONW](https://data.pdbj.org/pdbjplus/data/cc/svg/ONW.svg) | ONW | Name: | (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine | Formula: | C9 H21 N O3 | SMILES: | COCCOC[CH](C)OC[CH](C)N | InChi: | InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1 | Synonyms: | Jeffamine | Definition date: | 2020-03-23 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine |
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![OO2 OO2](https://data.pdbj.org/pdbjplus/data/cc/svg/OO2.svg) | OO2 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid | Formula: | C16 H23 Cl N5 O7 P | SMILES: | O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2cnc3c(NC4CCCC4)nc(Cl)nc23 | InChi: | InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)10-14(21-16)22(6-18-10)15-12(24)11(23)9(29-15)5-28-7-30(25,26)27/h6,8-9,11-12,15,23-24H,1-5,7H2,(H,19,20,21)(H2,25,26,27)/t9-,11-,12-,15-/m1/s1 | Definition date: | 2020-03-23 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid |
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![OO5 OO5](https://data.pdbj.org/pdbjplus/data/cc/svg/OO5.svg) | OO5 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid | Formula: | C16 H23 Cl N5 O7 P | SMILES: | O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23 | InChi: | InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1 | Definition date: | 2020-03-23 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid |
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![OWT OWT](https://data.pdbj.org/pdbjplus/data/cc/svg/OWT.svg) | OWT | Name: | ~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide | Formula: | C45 H55 F N10 O13 | SMILES: | CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2 | InChi: | InChI=1S/C45H55FN10O13/c1-28(57)48-24-31-26-56(45(66)69-31)30-11-12-36(34(46)22-30)53-14-16-54(17-15-53)39(60)27-68-21-20-67-19-18-55-25-29(51-52-55)23-49-44(65)35(50-43(64)33-7-5-10-38(59)41(33)62)8-2-3-13-47-42(63)32-6-4-9-37(58)40(32)61/h4-7,9-12,22,25,31,35,58-59,61-62H,2-3,8,13-21,23-24,26-27H2,1H3,(H,47,63)(H,48,57)(H,49,65)(H,50,64)/t31?,35-/m0/s1 | Definition date: | 2020-04-06 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | ~{N}-[(5~{S})-6-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide |
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![QNE QNE](https://data.pdbj.org/pdbjplus/data/cc/svg/QNE.svg) | QNE | Name: | ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine | Formula: | C28 H35 F2 N5 O | SMILES: | COc1cc(NC2CN(CCCF)C2)ccc1[CH]3N(CC4(F)CC4)[CH](C)Cc5c3ccc6n[nH]cc56 | InChi: | InChI=1S/C28H35F2N5O/c1-18-12-23-21(6-7-25-24(23)14-31-33-25)27(35(18)17-28(30)8-9-28)22-5-4-19(13-26(22)36-2)32-20-15-34(16-20)11-3-10-29/h4-7,13-14,18,20,27,32H,3,8-12,15-17H2,1-2H3,(H,31,33)/t18-,27+/m1/s1 | Definition date: | 2020-07-08 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine |
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![QNH QNH](https://data.pdbj.org/pdbjplus/data/cc/svg/QNH.svg) | QNH | Name: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine | Formula: | C24 H29 F3 N6 | SMILES: | CCCN1CC(C1)Nc2ccc(nc2)[CH]3N(CC(F)(F)F)[CH](C)Cc4c3ccc5[nH]ncc45 | InChi: | InChI=1S/C24H29F3N6/c1-3-8-32-12-17(13-32)30-16-4-6-22(28-10-16)23-18-5-7-21-20(11-29-31-21)19(18)9-15(2)33(23)14-24(25,26)27/h4-7,10-11,15,17,23,30H,3,8-9,12-14H2,1-2H3,(H,29,31)/t15-,23+/m1/s1 | Definition date: | 2020-07-08 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine |
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![QNK QNK](https://data.pdbj.org/pdbjplus/data/cc/svg/QNK.svg) | QNK | Name: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine | Formula: | C26 H32 F2 N6 | SMILES: | C[CH]1Cc2c(ccc3n[nH]cc23)[CH](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5 | InChi: | InChI=1S/C26H32F2N6/c1-17-11-21-20(4-6-23-22(21)13-30-32-23)25(34(17)16-26(28)7-8-26)24-5-3-18(12-29-24)31-19-14-33(15-19)10-2-9-27/h3-6,12-13,17,19,25,31H,2,7-11,14-16H2,1H3,(H,30,32)/t17-,25+/m1/s1 | Definition date: | 2020-07-08 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine |
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![QST QST](https://data.pdbj.org/pdbjplus/data/cc/svg/QST.svg) | QST | Name: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid | Formula: | C10 H17 N O4 S2 | SMILES: | CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1 | InChi: | InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10+/m0/s1 | Definition date: | 2020-08-03 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid |
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![QT2 QT2](https://data.pdbj.org/pdbjplus/data/cc/svg/QT2.svg) | QT2 | Name: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid | Formula: | C10 H17 N O4 S2 | SMILES: | CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1 | InChi: | InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10-/m1/s1 | Definition date: | 2020-08-04 | Last modified: | 2021-01-15 | Release date: | 2021-01-20 | Identifier: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid |
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