Chemie Search results for query - 日本蛋白質結構資料庫

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 35267 results BIRD

BM8

BM8
Name:	4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
Formula:	C14 H12 N2 S
SMILES:	Cc1cc(ccc1N)c2sc3ccccc3n2
InChi:	InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3
Definition date:	2017-10-10
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	4-(1,3-benzothiazol-2-yl)-2-methyl-aniline

8U2

8U2
Name:	2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide
Formula:	C32 H37 Cl N6 O3
SMILES:	COc1cc(CNC(=O)Cc2cn(CCCC[CH]3C[CH]4C[CH](C3)c5c(N)c6ccc(Cl)cc6nc5C4)nn2)ccc1O
InChi:	InChI=1S/C32H37ClN6O3/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34/h5-8,14-15,18-19,21-22,40H,2-4,9-13,16-17H2,1H3,(H2,34,36)(H,35,41)/t19-,21+,22-/m1/s1
Definition date:	2017-03-09
Last modified:	2021-10-01
Release date:	2021-10-06

8U5

8U5
Name:	E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide
Formula:	C35 H46 Cl N3 O3
SMILES:	COc1cc(CNC(=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O
InChi:	InChI=1S/C35H46ClN3O3/c1-23-16-25-18-26(17-23)34-30(19-25)39-29-21-27(36)12-13-28(29)35(34)37-15-9-7-5-3-4-6-8-10-33(41)38-22-24-11-14-31(40)32(20-24)42-2/h11-14,20-21,23,25-26,40H,3-10,15-19,22H2,1-2H3,(H,37,39)(H,38,41)/t23-,25-,26+/m0/s1
Definition date:	2017-03-09
Last modified:	2021-10-01
Release date:	2021-10-06

8UE

8UE
Name:	4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide
Formula:	C34 H34 Cl N3 O3
SMILES:	COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[CH]6C[CH](C=C(C)C6)c35)cc2)ccc1O
InChi:	InChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1
Definition date:	2017-03-09
Last modified:	2021-10-01
Release date:	2021-10-06

8UH

8UH
Name:	6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide
Formula:	C31 H36 Cl N3 O3
SMILES:	COc1cc(CNC(=O)CCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](CC(=C5)C)c24)ccc1O
InChi:	InChI=1S/C31H36ClN3O3/c1-19-12-21-14-22(13-19)30-26(15-21)35-25-17-23(32)8-9-24(25)31(30)33-11-5-3-4-6-29(37)34-18-20-7-10-27(36)28(16-20)38-2/h7-10,12,16-17,21-22,36H,3-6,11,13-15,18H2,1-2H3,(H,33,35)(H,34,37)/t21-,22+/m0/s1
Definition date:	2017-03-09
Last modified:	2021-10-01
Release date:	2021-10-06

8UK

8UK
Name:	7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide
Formula:	C32 H38 Cl N3 O3
SMILES:	COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](CC(=C5)C)c24)ccc1O
InChi:	InChI=1S/C32H38ClN3O3/c1-20-13-22-15-23(14-20)31-27(16-22)36-26-18-24(33)9-10-25(26)32(31)34-12-6-4-3-5-7-30(38)35-19-21-8-11-28(37)29(17-21)39-2/h8-11,13,17-18,22-23,37H,3-7,12,14-16,19H2,1-2H3,(H,34,36)(H,35,38)/t22-,23+/m0/s1
Definition date:	2017-03-09
Last modified:	2021-10-01
Release date:	2021-10-06

8UQ

8UQ
Name:	8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide
Formula:	C33 H42 Cl N3 O3
SMILES:	COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O
InChi:	InChI=1S/C33H42ClN3O3/c1-21-14-23-16-24(15-21)32-28(17-23)37-27-19-25(34)10-11-26(27)33(32)35-13-7-5-3-4-6-8-31(39)36-20-22-9-12-29(38)30(18-22)40-2/h9-12,18-19,21,23-24,38H,3-8,13-17,20H2,1-2H3,(H,35,37)(H,36,39)/t21-,23-,24+/m0/s1
Definition date:	2017-03-09
Last modified:	2021-10-01
Release date:	2021-10-06

U0J

U0J
Name:	{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium
Formula:	C19 H16 Cl2 N2 Ru
SMILES:	C4=CN(Cc2c1ccccc1cc3ccccc23)C(N4C)[Ru](Cl)Cl
InChi:	InChI=1S/C19H17N2.2ClH.Ru/c1-20-10-11-21(14-20)13-19-17-8-4-2-6-15(17)12-16-7-3-5-9-18(16)19
Definition date:	2020-04-08
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium

U7Q

U7Q
Name:	~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
Formula:	C15 H10 F4 N2
SMILES:	Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F
InChi:	InChI=1S/C15H10F4N2/c16-12-5-3-11(4-6-12)2-1-8-20-13-7-9-21-14(10-13)15(17,18)19/h3-7,9-10H,8H2,(H,20,21)
Definition date:	2021-01-28
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine

4VI

4VI
Name:	(2Z,4E)-5-carbamimidamido-2-iminopent-4-enoic acid
Formula:	C6 H10 N4 O2
SMILES:	N=C(CC=CNC(=N)N)C(=O)O
InChi:	InChI=1S/C6H10N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h1,3,7H,2H2,(H,11,12)(H4,8,9,10)/b3-1+,7-4-
Definition date:	2021-07-15
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2Z,4E)-5-carbamimidamido-2-iminopent-4-enoic acid

UMN

UMN
Name:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide
Formula:	C29 H30 Cl N5 O4
SMILES:	OC[C]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl
InChi:	InChI=1S/C29H30ClN5O4/c30-24-14-31-28(32-21-8-11-39-12-9-21)33-26(24)19-5-6-20-15-35(27(38)22(20)13-19)16-25(37)34-29(17-36)10-7-18-3-1-2-4-23(18)29/h1-6,13-14,21,36H,7-12,15-17H2,(H,34,37)(H,31,32,33)/t29-/m1/s1
Definition date:	2021-03-02
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide

UNW

UNW
Name:	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one
Formula:	C29 H30 Cl N5 O3
SMILES:	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCCc6ccccc6C5)C(=O)c4c3
InChi:	InChI=1S/C29H30ClN5O3/c30-25-15-31-29(32-23-9-12-38-13-10-23)33-27(25)20-7-8-22-17-35(28(37)24(22)14-20)18-26(36)34-11-3-6-19-4-1-2-5-21(19)16-34/h1-2,4-5,7-8,14-15,23H,3,6,9-13,16-18H2,(H,31,32,33)
Synonyms:	ASTX029
Definition date:	2021-03-02
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one

UO5

UO5
Name:	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one
Formula:	C29 H30 Cl N5 O3
SMILES:	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3
InChi:	InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)
Definition date:	2021-03-02
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one

UOE

UOE
Name:	(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide
Formula:	C32 H39 Cl N8 O4
SMILES:	C[CH](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)c5cccc(n5)N6CCN(C)CC6
InChi:	InChI=1S/C32H39ClN8O4/c1-20(30(43)37-27(19-42)26-4-3-5-28(36-26)40-12-10-39(2)11-13-40)41-18-22-7-6-21(16-24(22)31(41)44)29-25(33)17-34-32(38-29)35-23-8-14-45-15-9-23/h3-7,16-17,20,23,27,42H,8-15,18-19H2,1-2H3,(H,37,43)(H,34,35,38)/t20-,27-/m1/s1
Definition date:	2021-03-03
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide

UOH

UOH
Name:	(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
Formula:	C27 H26 Cl F N8 O4
SMILES:	COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl
InChi:	InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1
Definition date:	2021-03-03
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide

UOW

UOW
Name:	(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
Formula:	C28 H31 Cl N6 O5
SMILES:	COc1cc(ccn1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
InChi:	InChI=1S/C28H31ClN6O5/c1-16(26(37)33-23(15-36)17-5-8-30-24(12-17)39-2)35-14-19-4-3-18(11-21(19)27(35)38)25-22(29)13-31-28(34-25)32-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,36H,6-7,9-10,14-15H2,1-2H3,(H,33,37)(H,31,32,34)/t16-,23-/m1/s1
Definition date:	2021-03-03
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide

HVX

HVX
Name:	(2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid
Formula:	C33 H33 N O4
SMILES:	CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
InChi:	InChI=1S/C33H33NO4/c1-3-5-17-38-29-16-9-21(18-22(4-2)33(36)37)19-26(29)20-34-32(35)28-15-13-25-11-10-23-7-6-8-24-12-14-27(28)31(25)30(23)24/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,34,35)(H,36,37)/t22-/m0/s1
Definition date:	2021-02-19
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2~{S})-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid

HW3

HW3
Name:	(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
Formula:	C26 H25 F2 N O5
SMILES:	CC[CH](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
InChi:	InChI=1S/C26H25F2NO5/c1-3-18(26(31)32)12-16-4-10-23(33-2)21(13-16)25(30)29-15-17-5-11-24(22(28)14-17)34-20-8-6-19(27)7-9-20/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t18-/m0/s1
Definition date:	2021-02-19
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	(2~{S})-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid

VFE

VFE
Name:	2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide
Formula:	C20 H20 Cl N5 O2 S
SMILES:	CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
InChi:	InChI=1S/C20H20ClN5O2S/c1-22-19(27)11-25(20(28)12-29-18-5-3-2-4-17(18)21)10-15-6-8-16(9-7-15)26-14-23-13-24-26/h2-9,13-14H,10-12H2,1H3,(H,22,27)
Definition date:	2021-05-14
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

VFZ

VFZ
Name:	~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide
Formula:	C17 H16 Cl N5 O3 S
SMILES:	Nc1oc(CN(CC2=CNC(=O)C=C2)C(=O)CSc3ccccc3Cl)nn1
InChi:	InChI=1S/C17H16ClN5O3S/c18-12-3-1-2-4-13(12)27-10-16(25)23(9-15-21-22-17(19)26-15)8-11-5-6-14(24)20-7-11/h1-7H,8-10H2,(H2,19,22)(H,20,24)
Definition date:	2021-05-18
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide

VGQ

VGQ
Name:	2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
Formula:	C19 H15 Cl N4 O3 S
SMILES:	Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
InChi:	InChI=1S/C19H15ClN4O3S/c20-15-3-1-2-4-16(15)28-12-18(25)24(11-17-22-23-19(26)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H,23,26)
Definition date:	2021-05-18
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide

VHG

VHG
Name:	3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[CH]1C
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,19,34-35H,2,7,9-15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/t19-/m0/s1
Definition date:	2020-08-12
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

0BK

0BK
Name:	N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide
Formula:	C20 H23 F2 N5 O4 S
SMILES:	FCC1(CCC(C)(C(N)=N1)S(C)(=O)=O)c1cc(NC(=O)c2cc(OC)ncn2)ccc1F
InChi:	InChI=1S/C20H23F2N5O4S/c1-19(32(3,29)30)6-7-20(10-21,27-18(19)23)13-8-12(4-5-14(13)22)26-17(28)15-9-16(31-2)25-11-24-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1
Definition date:	2021-06-07
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide

VKA

VKA
Name:	3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
Formula:	C64 H84 F3 N11 O7 S
SMILES:	c1(c(ncs1)C)c2ccc(cc2)CNC(=O)C8N(C(=O)C(C(C)(C)C)NC(CCCCCCCCCC(NCCN7CCN(Cc6cc(c5cc(NC(C=3C=NC(=O)CC=3C(F)(F)F)=O)c(N4CCN(CC4)C)cc5)ccc6)CC7)=O)=O)CC(C8)O
InChi:	InChI=1S/C64H84F3N11O7S/c1-43-58(86-42-71-43)46-20-18-44(19-21-46)38-70-61(84)54-36-49(79)41-78(54)62(85)59(63(2,3)4)73-56(81)17-12-10-8-6-7-9-11-16-55(80)68-24-25-75-28-30-76(31-29-75)40-45-14-13-15-47(34-45)48-22-23-53(77-32-26-74(5)27-33-77)52(35-48)72-60(83)50-39-69-57(82)37-51(50)64(65,66)67/h13-15,18-23,34-35,39,42,49,54,59,79H,6-12,16-17,24-33,36-38,40-41H2,1-5H3,(H,68,80)(H,70,84)(H,72,83)(H,73,81)/t49-,54+,59-/m1/s1
Synonyms:	Protac MS33
Definition date:	2020-08-20
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide

0EW

0EW
Name:	N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
Formula:	C22 H22 F4 N4 O5 S
SMILES:	CCS(=O)(=O)C1(C)CCC(CF)(N=C1N)c1cc(ccc1F)NC(=O)c1cc2OC(F)(F)Oc2cn1
InChi:	InChI=1S/C22H22F4N4O5S/c1-3-36(32,33)20(2)6-7-21(11-23,30-19(20)27)13-8-12(4-5-14(13)24)29-18(31)15-9-16-17(10-28-15)35-22(25,26)34-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1
Definition date:	2021-06-08
Last modified:	2021-10-01
Release date:	2021-10-06
Identifier:	N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide

<348 349 350 351 352 353 354355356 357 358 359 360 361 362 363 >

222926

數據於2024-07-24公開中

PDB statistics

PDBj update info

Contact PDBj

numon