![KF7 KF7](https://data.pdbj.org/pdbjplus/data/cc/svg/KF7.svg) | KF7 | Name: | [(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid | Formula: | C21 H20 N3 O3 P S | SMILES: | OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O | InChi: | InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1 | Definition date: | 2018-11-29 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | [(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
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![KFA KFA](https://data.pdbj.org/pdbjplus/data/cc/svg/KFA.svg) | KFA | Name: | [(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid | Formula: | C21 H20 N3 O3 P S | SMILES: | c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O | InChi: | InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1 | Definition date: | 2018-11-29 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | [(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
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![M7N M7N](https://data.pdbj.org/pdbjplus/data/cc/svg/M7N.svg) | M7N | Name: | ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide | Formula: | C21 H30 N6 O | SMILES: | CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1 | InChi: | InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28) | Definition date: | 2019-10-04 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide |
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![M7T M7T](https://data.pdbj.org/pdbjplus/data/cc/svg/M7T.svg) | M7T | Name: | ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide | Formula: | C22 H28 N4 O2 S | SMILES: | O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4 | InChi: | InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28) | Definition date: | 2019-10-04 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide |
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![M7W M7W](https://data.pdbj.org/pdbjplus/data/cc/svg/M7W.svg) | M7W | Name: | 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide | Formula: | C20 H24 N4 O3 | SMILES: | COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1 | InChi: | InChI=1S/C20H24N4O3/c1-15(25)17-4-6-18(7-5-17)23-9-11-24(12-10-23)20(26)22-14-16-3-8-19(27-2)21-13-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,26) | Definition date: | 2019-10-04 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide |
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![M7Z M7Z](https://data.pdbj.org/pdbjplus/data/cc/svg/M7Z.svg) | M7Z | Name: | 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide | Formula: | C20 H21 Cl N4 O | SMILES: | Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2 | InChi: | InChI=1S/C20H21ClN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24) | Definition date: | 2019-10-04 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide |
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![M82 M82](https://data.pdbj.org/pdbjplus/data/cc/svg/M82.svg) | M82 | Name: | 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide | Formula: | C20 H21 I N4 O | SMILES: | Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2 | InChi: | InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24) | Definition date: | 2019-10-04 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide |
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![M8K M8K](https://data.pdbj.org/pdbjplus/data/cc/svg/M8K.svg) | M8K | Name: | 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide | Formula: | C21 H21 N5 O | SMILES: | O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N | InChi: | InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25) | Definition date: | 2019-10-04 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide |
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![KWN KWN](https://data.pdbj.org/pdbjplus/data/cc/svg/KWN.svg) | KWN | Name: | (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid | Formula: | C21 H21 F3 N4 O2 | SMILES: | C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O | InChi: | InChI=1S/C21H21F3N4O2/c1-9-3-4-10(2)17(16(9)21(29)30)27-20-15(24)8-26-19(28-20)13-7-25-18-12(13)5-11(22)6-14(18)23/h5-10,16-17,25H,3-4H2,1-2H3,(H,29,30)(H,26,27,28)/t9-,10+,16+,17+/m1/s1 | Definition date: | 2019-07-02 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid |
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![N7Y N7Y](https://data.pdbj.org/pdbjplus/data/cc/svg/N7Y.svg) | N7Y | Name: | adenosine 3',5'-bis(trihydrogen diphosphate) | Formula: | C10 H17 N5 O16 P4 | SMILES: | O(P(=O)(O)O)P(O)(OC1C(C(OC1COP(=O)(O)OP(=O)(O)O)n2cnc3c(ncnc23)N)O)=O | InChi: | InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2019-05-06 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | adenosine 3',5'-bis(trihydrogen diphosphate) |
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![OR4 OR4](https://data.pdbj.org/pdbjplus/data/cc/svg/OR4.svg) | OR4 | Name: | [6-(benzyloxy)-1-benzofuran-3-yl]acetic acid | Formula: | C17 H14 O4 | SMILES: | C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O | InChi: | InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19) | Definition date: | 2019-07-02 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | [6-(benzyloxy)-1-benzofuran-3-yl]acetic acid |
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![OVG OVG](https://data.pdbj.org/pdbjplus/data/cc/svg/OVG.svg) | OVG | Name: | (6-butoxy-1-benzofuran-3-yl)acetic acid | Formula: | C14 H16 O4 | SMILES: | C(=O)(O)Cc2coc1c2ccc(c1)OCCCC | InChi: | InChI=1S/C14H16O4/c1-2-3-6-17-11-4-5-12-10(7-14(15)16)9-18-13(12)8-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16) | Definition date: | 2019-07-09 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | (6-butoxy-1-benzofuran-3-yl)acetic acid |
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![OVJ OVJ](https://data.pdbj.org/pdbjplus/data/cc/svg/OVJ.svg) | OVJ | Name: | {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid | Formula: | C17 H15 N O4 | SMILES: | c1(ccc(OC)cc1)Nc3ccc2c(occ2CC(=O)O)c3 | InChi: | InChI=1S/C17H15NO4/c1-21-14-5-2-12(3-6-14)18-13-4-7-15-11(8-17(19)20)10-22-16(15)9-13/h2-7,9-10,18H,8H2,1H3,(H,19,20) | Definition date: | 2019-07-09 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid |
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![OVS OVS](https://data.pdbj.org/pdbjplus/data/cc/svg/OVS.svg) | OVS | Name: | (6-phenoxy-1-benzofuran-3-yl)acetic acid | Formula: | C16 H12 O4 | SMILES: | O(c1ccccc1)c2cc3c(cc2)c(CC(O)=O)co3 | InChi: | InChI=1S/C16H12O4/c17-16(18)8-11-10-19-15-9-13(6-7-14(11)15)20-12-4-2-1-3-5-12/h1-7,9-10H,8H2,(H,17,18) | Definition date: | 2019-07-09 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | (6-phenoxy-1-benzofuran-3-yl)acetic acid |
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![OZV OZV](https://data.pdbj.org/pdbjplus/data/cc/svg/OZV.svg) | OZV | Name: | 5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine | Formula: | C10 H16 N5 O18 P5 | SMILES: | OP4(OP(OP(=O)(OP(O)(=O)OCC3C(C(C(n2c1c(c(N)ncn1)nc2)O3)O)O)OP(O4)(=O)O)(O)=O)=O | InChi: | InChI=1S/C10H16N5O18P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-34(18,19)31-38(26)32-36(22,23)29-35(20,21)30-37(24,25)33-38/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2019-07-22 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine |
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![P0J P0J](https://data.pdbj.org/pdbjplus/data/cc/svg/P0J.svg) | P0J | Name: | 2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone | Formula: | H4 O12 P4 | SMILES: | O1P(O)(OP(O)(=O)OP(OP1(=O)O)(=O)O)=O | InChi: | InChI=1S/H4O12P4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h(H,1,2)(H,3,4)(H,5,6)(H,7,8) | Definition date: | 2019-07-22 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone |
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![P0S P0S](https://data.pdbj.org/pdbjplus/data/cc/svg/P0S.svg) | P0S | Name: | 2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone | Formula: | H6 O18 P6 | SMILES: | O=P1(OP(=O)(O)OP(O)(OP(OP(OP(O)(O1)=O)(O)=O)(=O)O)=O)O | InChi: | InChI=1S/H6O18P6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12) | Definition date: | 2019-07-22 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone |
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![LD9 LD9](https://data.pdbj.org/pdbjplus/data/cc/svg/LD9.svg) | LD9 | Name: | [6-(phenylamino)-1-benzofuran-3-yl]acetic acid | Formula: | C16 H13 N O3 | SMILES: | C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O | InChi: | InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19) | Definition date: | 2019-07-02 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | [6-(phenylamino)-1-benzofuran-3-yl]acetic acid |
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![M2V M2V](https://data.pdbj.org/pdbjplus/data/cc/svg/M2V.svg) | M2V | Name: | [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid | Formula: | C21 H19 Cl N3 O3 P S | SMILES: | c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4 | InChi: | InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1 | Definition date: | 2019-03-19 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
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![M2Y M2Y](https://data.pdbj.org/pdbjplus/data/cc/svg/M2Y.svg) | M2Y | Name: | [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid | Formula: | C21 H19 Cl N3 O3 P S | SMILES: | c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O | InChi: | InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m0/s1 | Definition date: | 2019-03-19 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
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![QFV QFV](https://data.pdbj.org/pdbjplus/data/cc/svg/QFV.svg) | QFV | Name: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide | Formula: | C31 H29 Cl N6 O3 S | SMILES: | c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6 | InChi: | InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1 | Definition date: | 2019-10-24 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide |
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![HQV HQV](https://data.pdbj.org/pdbjplus/data/cc/svg/HQV.svg) | HQV | Name: | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) | Formula: | C19 H29 N3 O16 P2 S | SMILES: | C(C2C(C(C(N1C=CC(=O)NC1=O)O2)O)O)OP(OP(OC3C(C(O)C(O)C(CO)S3)NC([C@H]=CC)=O)(O)=O)(=O)O | InChi: | InChI=1S/C19H29N3O16P2S/c1-2-3-10(24)20-12-15(28)14(27)9(6-23)41-18(12)37-40(33,34)38-39(31,32)35-7-8-13(26)16(29)17(36-8)22-5-4-11(25)21-19(22)30/h2-5,8-9,12-18,23,26-29H,6-7H2,1H3,(H,20,24)(H,31,32)(H,33,34)(H,21,25,30)/b3-2+/t8-,9-,12-,13-,14-,15-,16-,17-,18+/m1/s1 | Definition date: | 2018-07-18 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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![HVN HVN](https://data.pdbj.org/pdbjplus/data/cc/svg/HVN.svg) | HVN | Name: | 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid | Formula: | C28 H31 N3 O3 | SMILES: | Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O | InChi: | InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1 | Definition date: | 2018-12-20 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
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![PUV PUV](https://data.pdbj.org/pdbjplus/data/cc/svg/PUV.svg) | PUV | Name: | 2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid | Formula: | C23 H22 F N3 O5 S | SMILES: | c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C)CC(Nc4nccs4)=O | InChi: | InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1 | Definition date: | 2019-08-26 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid |
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![PV7 PV7](https://data.pdbj.org/pdbjplus/data/cc/svg/PV7.svg) | PV7 | Name: | 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid | Formula: | C23 H23 N3 O5 S | SMILES: | c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O | InChi: | InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1 | Definition date: | 2019-08-26 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid |
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